Osamah Abdulbari Khadhair, Ammar Yasir Ahmed, G. Padma Priya, Subhashree Ray, Amrita Pal, Vimal Arora, Otabek Mukhitdinov, Lola Safarova, Devendra Pratap Rao, Aseel Smerat and Safia Obaidur Rab

Microchemical Journal, 2025, 219, 115823
DOI: 10.1016/j.microc.2025.115823

B30H8, B39H9 2−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons

Hui Bai, Qiang Chen, Ya-Fan Zhao, Yan-Bo Wu, Hai-Gang Lu, Jun Li and Si-Dian Li

J Mol Model, 2013, 19, 1195
DOI: 10.1007/s00894-012-1640-8

Structure and stability of bilayer borophene: The roles of hexagonal holes and interlayer bonding

Nan Gao, Xue Wu, Xue Jiang, Yizhen Bai and Jijun Zhao

FlatChem, 2018, 7, 48
DOI: 10.1016/j.flatc.2017.08.008

Spin filtering and rectifying behaviors in the super narrow borophene nanoribbon heterojunctions

Yang Song, Zi-Han Niu, En-Fei Xing, Wen-Shuo Liu, Chuan-Kui Wang, Gang Chen and Guang-Ping Zhang

Computational Materials Science, 2025, 253, 113898
DOI: 10.1016/j.commatsci.2025.113898

Gate‐Voltage Control of Borophene Structure Formation

Zhuhua Zhang, Sharmila N. Shirodkar, Yang Yang and Boris I. Yakobson

Angew Chem Int Ed, 2017, 56, 15421
DOI: 10.1002/anie.201705459

Deciphering Chemical Bonding in a BC3 Honeycomb Epitaxial Sheet

Ivan A. Popov and Alexander I. Boldyrev

J. Phys. Chem. C, 2012, 116, 3147
DOI: 10.1021/jp210956w

Elongation of Planar Boron Clusters by Hydrogenation: Boron Analogues of Polyenes

Wei-Li Li, Constantin Romanescu, Tian Jian and Lai-Sheng Wang

J. Am. Chem. Soc., 2012, 134, 13228
DOI: 10.1021/ja305744a

Structural changes in the series of boron-carbon mixed clusters CxB10-x− (x = 3-10) upon substitution of boron by carbon

Ivan A. Popov, Valery F. Popov, Konstantin V. Bozhenko, Ivan Černušák and Alexander I. Boldyrev

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4820878

Novel architectures of boron

Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin and Alexander I. Boldyrev

Struct Chem, 2020, 31, 2105
DOI: 10.1007/s11224-020-01606-9

Selecting boron fullerenes by cage-doping mechanisms

Paul Boulanger, Maxime Morinière, Luigi Genovese and Pascal Pochet

The Journal of Chemical Physics, 2013, 138
DOI: 10.1063/1.4802775

Hydrogen Evolution Reaction in Borophene: Puckering Mechanism and the Role of Coordination Number

Yi Sheng Ng and Jin-Cheng Zheng

ACS Omega, 2025, 10, 904
DOI: 10.1021/acsomega.4c08031

Machine Learning with Interpretable Local Descriptors for Hydrogen Evolution Reaction on Borophene: Prediction and Physical Insights

Yi Sheng Ng and Jin-Cheng Zheng

ACS Appl. Energy Mater., 2025, 8, 6567
DOI: 10.1021/acsaem.5c00469

Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations

Yuanyue Liu, Evgeni S. Penev and Boris I. Yakobson

Angew Chem Int Ed, 2013, 52, 3156
DOI: 10.1002/anie.201207972

Understanding the Central Location of a Hexagonal Hole in a B36 Cluster

Lei Liu, Edison Osorio and Thomas Heine

Chemistry An Asian Journal, 2016, 11, 3220
DOI: 10.1002/asia.201601106

Two‐Dimensional Boron Crystals: Structural Stability, Tunable Properties, Fabrications and Applications

Xu Sun, Xiaofei Liu, Jun Yin, Jin Yu, Yao Li, Yang Hang, Xiaocheng Zhou, Maolin Yu, Jidong Li, Guoan Tai and Wanlin Guo

Adv Funct Materials, 2017, 27
DOI: 10.1002/adfm.201603300

Gate‐Voltage Control of Borophene Structure Formation

Zhuhua Zhang, Sharmila N. Shirodkar, Yang Yang and Boris I. Yakobson

Angewandte Chemie, 2017, 129, 15623
DOI: 10.1002/ange.201705459

Boron Triangular Kagome Lattice with Half-Metallic Ferromagnetism

Sunghyun Kim, W. H. Han, In-Ho Lee and K. J. Chang

Sci Rep, 2017, 7
DOI: 10.1038/s41598-017-07518-9

The B35 Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene

Wei-Li Li, Qiang Chen, Wen-Juan Tian, Hui Bai, Ya-Fan Zhao, Han-Shi Hu, Jun Li, Hua-Jin Zhai, Si-Dian Li and Lai-Sheng Wang

J. Am. Chem. Soc., 2014, 136, 12257
DOI: 10.1021/ja507235s

Abnormal Enhancement for the Conductance of Borophene Lateral Heterostructures

Zhaodi Yang, Yujie Jia, Yaohong Yan, Si‐Dian Li and Yuewen Mu

Advcd Theory and Sims, 2026, 9
DOI: 10.1002/adts.202501457

Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations

Yuanyue Liu, Evgeni S. Penev and Boris I. Yakobson

Angewandte Chemie, 2013, 125, 3238
DOI: 10.1002/ange.201207972

Binary nature of monolayer boron sheets from ab initio global searches

Haigang Lu, Yuewen Mu, Hui Bai, Qiang Chen and Si-Dian Li

The Journal of Chemical Physics, 2013, 138
DOI: 10.1063/1.4774082

Vacancy-engineered nodal-line semimetals

Fujun Liu, Fanyao Qu, Igor Žutić and Mariana Malard

Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-18519-8

The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?

Jules Tshishimbi Muya, Erwin Lijnen, Minh Tho Nguyen and Arnout Ceulemans

ChemPhysChem, 2013, 14, 346
DOI: 10.1002/cphc.201200878

Thirty Years of Borophene: Origins, Scientific Progress, and Future Directions

Thiago F. Santos, Ihsan Boustani, Caroliny M. Santos, Dieter Rahmadiawan, Shih-Chen Shi and Jose Heriberto Oliveira Nascimento

ACS Appl. Mater. Interfaces, 2026, 18, 6273
DOI: 10.1021/acsami.5c19994

Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlBnand Their Anions

Siyu Jin, Bole Chen, Xiaoyu Kuang, Cheng Lu, Weiguo Sun, Xinxin Xia and Gennady L. Gutsev

J. Phys. Chem. C, 2019, 123, 6276
DOI: 10.1021/acs.jpcc.9b00291

From Synthesis to Functionality: Borophene's Transformative Potential in Next‐Generation Electrocatalysis and Battery Applications

Ozden Gunes Yildiz, Asli Ceren Can, Naeimeh Sadat Peighambardoust and Umut Aydemir

Small Structures, 2025, 6
DOI: 10.1002/sstr.202500186

Two-Dimensional Boron Monolayer Sheets

Xiaojun Wu, Jun Dai, Yu Zhao, Zhiwen Zhuo, Jinlong Yang and Xiao Cheng Zeng

ACS Nano, 2012, 6, 7443
DOI: 10.1021/nn302696v

Unfolding the Fullerene: Nanotubes, Graphene and Poly‐Elemental Varieties by Simulations

Evgeni S. Penev, Vasilii I. Artyukhov, Feng Ding and Boris I. Yakobson

Advanced Materials, 2012, 24, 4956
DOI: 10.1002/adma.201202322

Silicon Tetrahydroborate and Silylene Dihydroborate with Interelement B–H–Si and B═Si Bonds

Jie Zhao, Bing Xu, Wenjie Yu and Xuefeng Wang

Organometallics, 2016, 35, 3272
DOI: 10.1021/acs.organomet.6b00368

Ultra-stable metallic freestanding multilayer borophene with tunable work function

Bing Zheng, Jing He, Zhe Wang, Ying Xie, Yin-yin Qian, Jiao Zhang, Yi-nan Tang, Li-ying Cui, Yin-mei Wu, Lin Yang and Hai-tao Yu

Applied Surface Science, 2023, 612, 155842
DOI: 10.1016/j.apsusc.2022.155842

Enhancing reaction kinetics in aprotic magnesium-air batteries using a freestanding flexible metal-free carbon fiber cathode

Wenbo Liu, Ning Wang, Rui Zhong, Fanfan Liu, Yongjun Wu, Qianyi Zhang, Xiaoyan Chen, Yanmei Li, Minghui Yu, Rui Xu, Yifei Yuan, Dan Luo and Zhongwei Chen

Chemical Engineering Journal, 2024, 497, 154393
DOI: 10.1016/j.cej.2024.154393

Three-dimensional buckled honeycomb boron lattice with vacancies as an intermediate phase on the transition pathway from α-B to γ-B

Woo Hyun Han, Young Jun Oh, Duk-Hyun Choe, Sunghyun Kim, In-Ho Lee and Kee Joo Chang

NPG Asia Mater, 2017, 9, e400
DOI: 10.1038/am.2017.98

Experimental realization of honeycomb borophene

Wenbin Li, Longjuan Kong, Caiyun Chen, Jian Gou, Shaoxiang Sheng, Weifeng Zhang, Hui Li, Lan Chen, Peng Cheng and Kehui Wu

Science Bulletin, 2018, 63, 282
DOI: 10.1016/j.scib.2018.02.006

Regulation of Electronic Structures to Boost Efficient Nitrogen Fixation: Synergistic Effects between Transition Metals and Boron Nanotubes

Changhui Liu, Qingshan Bao, Xian Zhao and Yanlu Li

ACS Appl. Mater. Interfaces, 2022, 14, 30626
DOI: 10.1021/acsami.2c00501

A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24− cluster

Ivan A. Popov, Zachary A. Piazza, Wei-Li Li, Lai-Sheng Wang and Alexander I. Boldyrev

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4824156

Elasticity, Flexibility, and Ideal Strength of Borophenes

Zhuhua Zhang, Yang Yang, Evgeni S. Penev and Boris I. Yakobson

Adv Funct Materials, 2017, 27
DOI: 10.1002/adfm.201605059

Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB

Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada and Hideo Hosono

Nat Commun, 2019, 10
DOI: 10.1038/s41467-019-10297-8

Analysis of Why Boron Avoids sp2 Hybridization and Classical Structures in the BnHn+2 Series

Edison Osorio, Jared K. Olson, William Tiznado and Alexander I. Boldyrev

Chemistry A European J, 2012, 18, 9677
DOI: 10.1002/chem.201200506

From Boron Cluster to Two-Dimensional Boron Sheet on Cu(111) Surface: Growth Mechanism and Hole Formation

Hongsheng Liu, Junfeng Gao and Jijun Zhao

Sci Rep, 2013, 3
DOI: 10.1038/srep03238

Modulating the electronic and magnetic properties of bilayer borophene via transition metal atoms intercalation: from metal to half metal and semiconductor

Xiuyun Zhang, Yi Sun, Liang Ma, Xinli Zhao and Xiaojing Yao

Nanotechnology, 2018, 29, 305706
DOI: 10.1088/1361-6528/aac320

How to boost the sluggish lithium-ion hopping dynamic in borophene?

Jia Liu, Xianfei Chen, Xiaoyu Deng, Wentao Zhang, Junfeng Li, Beibei Xiao and Min Pu

Applied Surface Science, 2018, 441, 356
DOI: 10.1016/j.apsusc.2018.02.046

An emerging 2D borophene nanomaterial: Synthesis, properties and hydrogen energy applications

Feihong Yang and Yong Pan

Coordination Chemistry Reviews, 2025, 545, 217015
DOI: 10.1016/j.ccr.2025.217015

Size Evolution of the 2e-Superatom in Ligand-Protected Au Nanoclusters: Au2-(AuL)1–12 (L = Cl, SH, SCH3, PH2, and P(CH3)2)

Wangdan Liu and Longjiu Cheng

J. Phys. Chem. C, 2016, 120, 2432
DOI: 10.1021/acs.jpcc.5b10612

Enhancing of nitrogen reduction reaction to ammonia through CoB4-embedded graphene: Theoretical investigation

Juan Liu, Tongxiang Liang, Fei Wang, Wensheng Lai and Yuejun Liu

International Journal of Hydrogen Energy, 2020, 45, 9555
DOI: 10.1016/j.ijhydene.2020.01.185

Stable Low-Dimensional Boron Chalcogenides from Planar Structural Motifs

Evgeni S. Penev, Yuanyue Liu, Tariq Altalhi, Alex Kutana and Boris I. Yakobson

J. Phys. Chem. A, 2021, 125, 6059
DOI: 10.1021/acs.jpca.1c02865

Theory of sigma bond resonance in flat boron materials

Lu Qiu, Xiuyun Zhang, Xiao Kong, Izaac Mitchell, Tianying Yan, Sung Youb Kim, Boris I. Yakobson and Feng Ding

Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-37442-8

Honeycomb Borophene Fragment Stabilized in Polyanionic Sandwich Lithium Salt: A New Type of Two-Dimensional Material with Superconductivity

Weihong Chen, Luo Yan, Ying Li, Jingwei Liu, Di Wu, Wei Chen, Guangtao Yu, Liujiang Zhou and Zhiru Li

J. Phys. Chem. C, 2020, 124, 5870
DOI: 10.1021/acs.jpcc.9b11426

Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

Alina P. Sergeeva, Ivan A. Popov, Zachary A. Piazza, Wei-Li Li, Constantin Romanescu, Lai-Sheng Wang and Alexander I. Boldyrev

Acc. Chem. Res., 2014, 47, 1349
DOI: 10.1021/ar400310g

Borophene as an electronic sensor for metronidazole drug: A computational study

Chi Xiao, Kun Ma, Guofeng Cai, Xinyu Zhang and Esmail Vessally

Journal of Molecular Graphics and Modelling, 2020, 96, 107539
DOI: 10.1016/j.jmgm.2020.107539

Two‐Dimensional Boron Monolayers Mediated by Metal Substrates

Zhuhua Zhang, Yang Yang, Guoying Gao and Boris I. Yakobson

Angew Chem Int Ed, 2015, 54, 13022
DOI: 10.1002/anie.201505425

Origin of pure and C doped borophene stability and its activity for OER

Erakulan E.S. and Ranjit Thapa

Applied Surface Science, 2022, 574, 151613
DOI: 10.1016/j.apsusc.2021.151613

Mechanochemistry of One-Dimensional Boron: Structural and Electronic Transitions

Mingjie Liu, Vasilii I. Artyukhov and Boris I. Yakobson

J. Am. Chem. Soc., 2017, 139, 2111
DOI: 10.1021/jacs.6b12750

Three-chain B6n+14 cages as possible precursors for the syntheses of boron fullerenes

Haigang Lu and Si-Dian Li

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4839575

Porous hexagonal boron oxide monolayer with robust wide band gap: A computational study

Shiru Lin, Jinxing Gu, Haijun Zhang, Yu Wang and Zhongfang Chen

FlatChem, 2018, 9, 27
DOI: 10.1016/j.flatc.2018.05.002

Binary B4S4 Rhombic Clusters as Promising Inorganic Ligands for Triple‐Decker Sandwich Complexes

Da‐Zhi Li, Shi‐Guo Zhang and Chen‐Chu Dong

Eur J Inorg Chem, 2016, 2016, 1103
DOI: 10.1002/ejic.201501439

Computational quest for spherical C12B68 fullerenes with “magic” π-electrons and quasi-planar tetra-coordinated carbon

Fengyu Li, De-en Jiang and Zhongfang Chen

J Mol Model, 2014, 20
DOI: 10.1007/s00894-014-2085-z

Borophane Polymorphs

Ying Xu, Peikun Zhang, Xiaoyu Xuan, Minmin Xue, Zhuhua Zhang, Wanlin Guo and Boris I. Yakobson

J. Phys. Chem. Lett., 2022, 13, 1107
DOI: 10.1021/acs.jpclett.1c03827

Structures, stabilities and work functions of alkali-metal-adsorbed boron α 1-sheets

Tingting Yi, Bing Zheng, Haitao Yu and Ying Xie

Chem. Res. Chin. Univ., 2017, 33, 631
DOI: 10.1007/s40242-017-7038-5

The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis

Md. Mehade Hasan, Ashish Chandra Das, Md. Rakib Hossain, Md. Kamal Hossain, Md. Abul Hossain, Budrun Neher and Farid Ahmed

Journal of Biomolecular Structure and Dynamics, 2022, 40, 13190
DOI: 10.1080/07391102.2021.1982776

Hydroxyurea anticancer drug adsorption on the pristine and doped C70 fullerene as potential carriers for drug delivery

Wei Li and Tinghu Zhao

Journal of Molecular Liquids, 2021, 340, 117226
DOI: 10.1016/j.molliq.2021.117226

Stability of intrinsic and extrinsic co-decorated boron sheets with Li and Mg

Esra Eroglu, Sezgin Aydin and Mehmet Şimşek

Computational Condensed Matter, 2018, 17, e00345
DOI: 10.1016/j.cocom.2018.e00345

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method

Xinyu Luo, Jihui Yang, Hanyu Liu, Xiaojun Wu, Yanchao Wang, Yanming Ma, Su-Huai Wei, Xingao Gong and Hongjun Xiang

J. Am. Chem. Soc., 2011, 133, 16285
DOI: 10.1021/ja2072753

Engineering the Work Function of Buckled Boron α-Sheet by Lithium Adsorption: A First-Principles Investigation

Bing Zheng, Hai-tao Yu, Ying Xie and Yong-fu Lian

ACS Appl. Mater. Interfaces, 2014, 6, 19690
DOI: 10.1021/am504674p

A DFT study of pure and M-encapsulated (M=Na and K) B40 fullerenes as potential sensors for the flutamide drug

Zahra Bagherzadeh, Sharieh Hosseini and Mehdi Esrafili dizaji

Journal of Molecular Graphics and Modelling, 2025, 140, 109084
DOI: 10.1016/j.jmgm.2025.109084

Metal Templates and Boron Sources Controlling Borophene Structures: An Ab Initio Study

Naiwrit Karmodak and Eluvathingal D. Jemmis

J. Phys. Chem. C, 2018, 122, 2268
DOI: 10.1021/acs.jpcc.7b12540

Selective binding and periodic arrangement of magic boron clusters on monolayer borophene

Haifeng Lv, Caiyun Chen, Wenbin Li, Zhiwen Zhuo, Peng Cheng, Yi-Qi Zhang, Baojie Feng, Kehui Wu, Xiaojun Wu and Lan Chen

Proc. Natl. Acad. Sci. U.S.A., 2023, 120
DOI: 10.1073/pnas.2215131120

Planar dicyclic B6S6, B6S6−, and B6S62− clusters: Boron sulfide analogues of naphthalene

Da-Zhi Li, Hui Bai, Ting Ou, Qiang Chen, Hua-Jin Zhai and Si-Dian Li

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4904289

Adsorption of small gas molecules on B36 nanocluster

YOUNES VALADBEIGI, HOSSEIN FARROKHPOUR and MAHMOUD TABRIZCHI

J Chem Sci, 2015, 127, 2029
DOI: 10.1007/s12039-015-0967-y

Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes

Lai-Sheng Wang

International Reviews in Physical Chemistry, 2016, 35, 69
DOI: 10.1080/0144235X.2016.1147816

First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis

Surajit Guin, Sourav Ranjan Ghosh and Atish Dipankar Jana

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3875-5

Probing the structures of neutral boron clusters using infrared/vacuum ultraviolet two color ionization: B11, B16, and B17

Constantin Romanescu, Dan J. Harding, André Fielicke and Lai-Sheng Wang

The Journal of Chemical Physics, 2012, 137
DOI: 10.1063/1.4732308

Two‐Dimensional Boron Monolayers Mediated by Metal Substrates

Zhuhua Zhang, Yang Yang, Guoying Gao and Boris I. Yakobson

Angewandte Chemie, 2015, 127, 13214
DOI: 10.1002/ange.201505425

A photoelectron spectroscopy and ab initio study of the structures and chemical bonding of the B25− cluster

Zachary A. Piazza, Ivan A. Popov, Wei-Li Li, Rhitankar Pal, Xiao Cheng Zeng, Alexander I. Boldyrev and Lai-Sheng Wang

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4879551

Epitaxial Growth of Main Group Monoelemental 2D Materials

Dechun Zhou, Heping Li, Nan Si, Hui Li, Harald Fuchs and Tianchao Niu

Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202006997

Pt decorated BN nanocage as an effective sensor material for the detection of 5-Fluorouracil anticancer drug

Chou-Yi Hsu, A. A. Abdulaziz, G. Padma Priya, Subhashree Ray, Amrita Pal, Yusufbay Yusupov, Fazliddin Jalilov, L. Safarove, Aseel Smerat, S. M. Qasim and Ali G. Alkhathami

Materials Chemistry and Physics, 2026, 355, 132204
DOI: 10.1016/j.matchemphys.2026.132204

Novel α- and β-type boron sheets: Theoretical insight into their structures, thermodynamic stability, and work functions

Bing Zheng, Hai-tao Yu, Yong-fu Lian and Ying Xie

Chemical Physics Letters, 2016, 648, 81
DOI: 10.1016/j.cplett.2016.01.074

Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets

Xue Lei, Anatoly F. Zatsepin and Danil W. Boukhvalov

Physica E: Low-dimensional Systems and Nanostructures, 2020, 120, 114082
DOI: 10.1016/j.physe.2020.114082

Highly Effective Work Function Reduction of α‐Borophene via Caesium Decoration: A First‐Principles Investigation

Bing Zheng, Ying Xie, Ying‐yi Deng, Zhao‐qi Wang, Yuan‐qing Lou, Yin‐yin Qian, Jing He and Hai‐tao Yu

Advcd Theory and Sims, 2020, 3
DOI: 10.1002/adts.201900249

Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers

Cunzhi Zhang, Shunhong Zhang and Qian Wang

Sci Rep, 2016, 6
DOI: 10.1038/srep29531

Realization of Regular‐Mixed Quasi‐1D Borophene Chains with Long‐Range Order

Yu Wang, Longjuan Kong, Caiyun Chen, Peng Cheng, Baojie Feng, Kehui Wu and Lan Chen

Advanced Materials, 2020, 32
DOI: 10.1002/adma.202005128

First-principles calculations of the structural and optoelectronic properties of honeycomb borophene: strain and many-body effects

R. Mohammadzade, S. A. Ketabi and S. J. Hashemifar

Eur. Phys. J. Plus, 2024, 139
DOI: 10.1140/epjp/s13360-024-05166-3

Prediction of two freestanding metallic 3–5-layer borophene

Zhe Wang, Jiao Zhang, Yan-chang Zhang, Li-ying Cui, Yong-jie Liu and Bing Zheng

Surfaces and Interfaces, 2025, 56, 105543
DOI: 10.1016/j.surfin.2024.105543

Electronic transmutation: Boron acquiring an extra electron becomes ‘carbon’

Jared K. Olson and Alexander I. Boldyrev

Chemical Physics Letters, 2012, 523, 83
DOI: 10.1016/j.cplett.2011.11.079

Advances in 21st century on borophene-based nanomaterials for next-generation energy technologies

Patricia G. C. A. Macilon, Thiago F. Santos, Elisama V. Santos, Bruno R. Carvalho and J. H. O. Nascimento

emergent mater., 2025, 8, 3893
DOI: 10.1007/s42247-025-01090-z

Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets

Zachary A. Piazza, Han-Shi Hu, Wei-Li Li, Ya-Fan Zhao, Jun Li and Lai-Sheng Wang

Nat Commun, 2014, 5
DOI: 10.1038/ncomms4113

Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput screening

Shao-Gang Xu, Yu-Jun Zhao, Ji-Hai Liao and Xiao-Bao Yang

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4922059

Identification of sulfur gases (environmental pollution) by BeO fullerenes: A DFT study

Deyin Zhao, Yinsen Li, Mengyao Xu, Zhimin Li, Hao Zhang and Li Yu

Journal of Molecular Liquids, 2021, 343, 117528
DOI: 10.1016/j.molliq.2021.117528

Unraveling the Mechanism of Doping Borophene

Kailash Pati Shiva Sankar Hembram, Jeongwon Park and Jae‐Kap Lee

ChemistryOpen, 2024, 13
DOI: 10.1002/open.202300121

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

P. Tandy, Ming Yu, C. Leahy, C. S. Jayanthi and S. Y. Wu

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4916069

The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates

Naiwrit Karmodak and Eluvathingal D. Jemmis

Angewandte Chemie, 2017, 129, 10227
DOI: 10.1002/ange.201610584

Large-area single-crystal sheets of borophene on Cu(111) surfaces

Rongting Wu, Ilya K. Drozdov, Stephen Eltinge, Percy Zahl, Sohrab Ismail-Beigi, Ivan Božović and Adrian Gozar

Nature Nanotech, 2019, 14, 44
DOI: 10.1038/s41565-018-0317-6

Redistribution of π and σ electrons in boron-doped graphene from DFT investigation

Juan Liu, Tongxiang Liang, Rui Tu, Wensheng Lai and Yuejun Liu

Applied Surface Science, 2019, 481, 344
DOI: 10.1016/j.apsusc.2019.03.109

Borophene bottom-up syntheses: a critical review

Neil R Innis, Catherine Marichy, Catherine Journet and Colin Bousige

2D Mater., 2025, 12, 022005
DOI: 10.1088/2053-1583/adafbf

Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain

Junjie Wang, Mohammad Khazaei, Masao Arai, Naoto Umezawa, Tomofumi Tada and Hideo Hosono

Chem. Mater., 2017, 29, 5922
DOI: 10.1021/acs.chemmater.7b01433

A Simple Link between Hydrocarbon and Borohydride Chemistries

Jordi Poater, Miquel Solà, Clara Viñas and Francesc Teixidor

Chemistry A European J, 2013, 19, 4169
DOI: 10.1002/chem.201204397

Structural Evolution of Boron Clusters on Ag(111) Surfaces – From Atomic Chains to Triangular Sheets with Hexagonal Holes

Yi Sun, Xiuyun Zhang, Jingyi Tang, Tianxia Guo, Min Zhou, Xiaojing Yao, Lili Liu, Yongjun Liu and Feng Ding

ChemPhysChem, 2021, 22, 894
DOI: 10.1002/cphc.202001019

Completely flat 2D Zn3O2 monolayer with triangle and pentangle coordinated networks

Lingbiao Meng, Yingjuan Zhang, Jicheng Zhang and Weidong Wu

J. Phys.: Condens. Matter, 2018, 30, 095301
DOI: 10.1088/1361-648X/aaa8c8

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

Dengfeng Li, Junfeng Gao, Peng Cheng, Jia He, Yan Yin, Yanxiao Hu, Lan Chen, Yuan Cheng and Jijun Zhao

Adv Funct Materials, 2020, 30
DOI: 10.1002/adfm.201904349

Semiconducting MnB5 monolayer as a potential photovoltaic material

Fanjunjie Han, Tong Yu, Xin Qu, Aitor Bergara and Guochun Yang

J. Phys.: Condens. Matter, 2021, 33, 175702
DOI: 10.1088/1361-648X/abe269

Ab Initio Study on Interactions between $${{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}$$ (n = 0, 1, 2) Clusters and Lithium Ion

Shuangli Du, Huan Zhang, Pingyu Kuai, Baojing Guo and Zhenkun Weng

Russ. J. Phys. Chem., 2022, 96, 1022
DOI: 10.1134/S0036024422050272

Study of mechanical and electronic properties of single-layer FeB2

Aidin Ahmadi, Maryam Masoudi, Narges Taghizade, Homayoun Jafari and Mahdi Faghihnasiri

Physica E: Low-dimensional Systems and Nanostructures, 2019, 112, 71
DOI: 10.1016/j.physe.2019.03.011

AUTOMATON: A Program That Combines a Probabilistic Cellular Automata and a Genetic Algorithm for Global Minimum Search of Clusters and Molecules

Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, Walter A. Rabanal-León, Ricardo Pino-Rios, Jorge Garza and W. Tiznado

J. Chem. Theory Comput., 2019, 15, 1463
DOI: 10.1021/acs.jctc.8b00772

Is graphene aromatic?

Ivan A. Popov, Konstantin V. Bozhenko and Alexander I. Boldyrev

Nano Res., 2012, 5, 117
DOI: 10.1007/s12274-011-0192-z

Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet

Haijun Zhang, Yafei Li, Jianhou Hou, Aijun Du and Zhongfang Chen

Nano Lett., 2016, 16, 6124
DOI: 10.1021/acs.nanolett.6b02335

Evaluate the potential utilization of B24N24 fullerene in the recognition of COS, H2S, SO2, and CS2 gases (environmental pollution)

Song Ding and Wei Gu

Journal of Molecular Liquids, 2022, 345, 117041
DOI: 10.1016/j.molliq.2021.117041

Probing the structures and chemical bonding of boron-boronyl clusters using photoelectron spectroscopy and computational chemistry: B4(BO)n− (n = 1–3)

Qiang Chen, Hua-Jin Zhai, Si-Dian Li and Lai-Sheng Wang

The Journal of Chemical Physics, 2012, 137
DOI: 10.1063/1.4737863

B22– and B23–: All-Boron Analogues of Anthracene and Phenanthrene

Alina P. Sergeeva, Zachary A. Piazza, Constantin Romanescu, Wei-Li Li, Alexander I. Boldyrev and Lai-Sheng Wang

J. Am. Chem. Soc., 2012, 134, 18065
DOI: 10.1021/ja307605t

First-Principles Study on the Mechanism of Hydrogen Decomposition and Spillover on Borophene

Xianfei Chen, Jia Liu, Wentao Zhang, Beibei Xiao, Peicong Zhang and Longsan Li

J. Phys. Chem. C, 2017, 121, 17314
DOI: 10.1021/acs.jpcc.7b05019

Electric field-driven up-and-down motion of the flexible tail of Al13+ cluster system—a nano-scale flipper

Surajit Guin, Sasthi Charan Halder, Sourav Ranjan Ghosh and Atish Dipankar Jana

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05781-4

The dynamic behavior of the exohedral transition metal complexes of $$\mathrm{B}_{40}: {\upeta}^{6}$$ B 40 : η 6 - and $${\upeta}^{7}$$ η 7 - $$\mathrm{B}_{40}\hbox {Cr(CO)}_{3}$$ B 40 Cr(CO) 3 and $$\hbox {Cr(CO)}_{3}$$ Cr(CO) 3 - $${\upeta}^{7}$$ η 7 - $$\hbox {B}_{40}$$ B 40 - $${\upeta}^{7}$$ η 7 - $$\hbox {Cr(CO)}_{3}$$ Cr(CO) 3

Naiwrit Karmodak and Eluvathingal D Jemmis

J Chem Sci, 2017, 129, 1061
DOI: 10.1007/s12039-017-1281-7

Prediction of Two-Dimensional Boron Sheets by Particle Swarm Optimization Algorithm

Xiao Yu, Lanlan Li, Xue-Wen Xu and Cheng-Chun Tang

J. Phys. Chem. C, 2012, 116, 20075
DOI: 10.1021/jp305545z

Face-Capping μ3-BO in B6(BO)7–: Boron Oxide Analogue of B6H7– with Rhombic 4c–2e Bonds

Jin-Chang Guo, Hai-Gang Lu, Hua-Jin Zhai and Si-Dian Li

J. Phys. Chem. A, 2013, 117, 11587
DOI: 10.1021/jp4089723