4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model

Hung Tan Pham, Devashis Majumdar, Jerzy Leszczynski and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2017, 19, 3115
DOI: 10.1039/C6CP05964C

A theoretical approach to the role of different types of electrons in planar elongated boron clusters

Long Van Duong, Dang Thi Tuyet Mai, My Phuong Pham-Ho and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2019, 21, 13030
DOI: 10.1039/C9CP00737G

Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si− and B12Si2: a rationalization using a cylinder model

Long Van Duong and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2016, 18, 17619
DOI: 10.1039/C6CP02913B

B3@Si12+: strong stabilizing effects of a triatomic cyclic boron unit on tubular silicon clusters

Hung Tan Pham, Thi Tuyet Mai Dang, Long Van Duong, Nguyen Minh Tam and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2018, 20, 7588
DOI: 10.1039/C8CP00380G

The electronic structure and stability of germanium tubes Ge30H12and Ge33H12

Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2018, 20, 23467
DOI: 10.1039/C8CP03737J

fvs-Si48: a direct bandgap silicon allotrope

Menglei Hu, Ziao Wang, Yanheng Xu, Jiechun Liang, Jiagen Li and Xi Zhu

Phys. Chem. Chem. Phys., 2018, 20, 26091
DOI: 10.1039/C8CP03165G

Formation of a bi-rhodium boron tube Rh2B18 and its great CO2 capture ability

Hung Tan Pham and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2018, 20, 26072
DOI: 10.1039/C8CP03584A

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Xiaojun Li, Pieterjan Claes, Marko Haertelt, Peter Lievens, Ewald Janssens and André Fielicke

Phys. Chem. Chem. Phys., 2016, 18, 6291
DOI: 10.1039/C5CP07298K

Metal-metal bonds in Zintl clusters: Synthesis, structure and bonding in [Fe2Sn4Bi8]3– and [Cr2Sb12]3–

Ya-Nan Yang, Zi-Sheng Li, Sourav Mondal, Lei Qiao, Cui-Cui Wang, Wen-Juan Tian, Zhong-Ming Sun and John E. McGrady

Chinese Chemical Letters, 2024, 35, 109048
DOI: 10.1016/j.cclet.2023.109048

Modification of geometrical and electronic structures of anionic and neutral silicon clusters by double-doped tantalum atoms

Sheng-Jie Lu, Meng-Yuan Wang, Li-Shun Wu and Yi-Fang Wu

Molecular Physics, 2020, 118, e1770883
DOI: 10.1080/00268976.2020.1770883

On the role of different types of electron in double ring tubular clusters

Long Van Duong and Minh Tho Nguyen

Chemical Physics Letters, 2017, 685, 377
DOI: 10.1016/j.cplett.2017.07.079

Open Shells in Endohedral Clusters: Structure and Bonding in the [Fe2@Ge16]4– Anion and Comparison to Isostructural [Co2@Ge16]4–

Harry W. T. Morgan, Katja-Sophia Csizi, Ya-Shan Huang, Zhong-Ming Sun and John E. McGrady

J. Phys. Chem. A, 2021, 125, 4578
DOI: 10.1021/acs.jpca.1c02837

A theoretical investigation on SiMn2+ Clusters (n= 1–10): Geometry, stability, and magnetic properties

Nguyen Thi Mai, Nguyen Thanh Tung, Phan Thi Thuy, Nguyen Thi Minh Hue and Ngo Tuan Cuong

Computational and Theoretical Chemistry, 2017, 1117, 124
DOI: 10.1016/j.comptc.2017.08.012

Au2Si20: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si5 pentagons and reinforced by strong Au−Si interactions and aromaticity

Sheng-Jie Lu, Li-Shun Wu, Bao-Hua Yin, Feng Lin and Ming-Yong Chao

Molecular Physics, 2020, 118, e1692152
DOI: 10.1080/00268976.2019.1692152

Growth pattern of doubly metal doped silicon clusters M2Sin with M2 = Mo2, Nb2, Ta2, W2, NbMo, TaW and n = 11–18. Formation of fused cages M2Si18

Hung Tan Pham, Cam-Tu Phan Dang, Long Van Duong, Phan Toai Tuyn and Minh Tho Nguyen

Chemical Physics Letters, 2022, 787, 139229
DOI: 10.1016/j.cplett.2021.139229

Mn@B3N3Si8 +: a stable singlet manganese-doped hetero-atom-mixed silicon fullerene

Hung Tan Pham, Huyen Thi Nguyen and Minh Tho Nguyen

Struct Chem, 2017, 28, 1887
DOI: 10.1007/s11224-017-0973-4

Electronic and magnetic properties of Fe2Sin (1 ≤ n ≤ 12)+/0/− clusters

Dinesh Bista, Arthur C. Reber, Vikas Chauhan and Shiv N. Khanna

Chemical Physics Letters, 2018, 706, 113
DOI: 10.1016/j.cplett.2018.05.079

Quantum chemical calculation studies of PdnSi12(n = 1–3) clusters: effects of doping Pd atoms on the structural and electronic properties

Sheng-Jie Lu, Li-Shun Wu, Bao-Hua Yin, Feng Lin and Ming-Yong Chao

Molecular Physics, 2020, 118, e1656350
DOI: 10.1080/00268976.2019.1656350

Evolution of Vibrational Spectra in the Manganese–Silicon Clusters Mn2Sin, n = 10, 12, and 13, and Cationic [Mn2Si13]+

Vaibhav Khanna, Roshan Singh, Pieterjan Claes, Minh Tho Nguyen, André Fielicke, Ewald Janssens, Peter Lievens and John E. McGrady

J. Phys. Chem. A, 2022, 126, 1617
DOI: 10.1021/acs.jpca.1c10027

A DFT investigation on geometry and chemical bonding of isoelectronic Si8N6V−, Si8N6Cr, and Si8N6Mn+ clusters

Nguyen Minh Tam, Hung Tan Pham, Ngo Tuan Cuong and Nguyen Thanh Tung

Chemical Physics Letters, 2017, 685, 410
DOI: 10.1016/j.cplett.2017.08.009

Theoretical Investigation of Metallic Heterofullerenes of Silicon and Germanium Mixed with Phosphorus and Arsenic Atoms M-A8E6, A = Si, Ge; E = P, As; and M = Cr, Mo, W

Hung Tan Pham and Minh Tho Nguyen

J. Phys. Chem. A, 2017, 121, 5056
DOI: 10.1021/acs.jpca.7b04631

Dynamical fluxionality, multiplicity of geometrical forms, and electronic properties of anionic, neutral, and cationic TanSi12 (n = 1–3) clusters: quantum chemical calculations

Sheng-Jie Lu

Molecular Physics, 2020, 118, e1682209
DOI: 10.1080/00268976.2019.1682209

Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory

Jun Lu, Qinghua Lu and Xiaojun Li

Theor Chem Acc, 2020, 139
DOI: 10.1007/s00214-020-02679-9

BxGe120/+ Clusters with x = 1–4: Germanium Tubes Stabilized by Three and Four Boron Dopants

Hung Tan Pham, Helena Girame Rizzo, Remco W. A. Havenith and Minh Tho Nguyen

J. Phys. Chem. C, 2019, 123, 24676
DOI: 10.1021/acs.jpcc.9b05483

Structural evolution and bonding properties of Au2Sin−/0 (n = 1–7) clusters: Anion photoelectron spectroscopy and theoretical calculations

Sheng-Jie Lu, Xi-Ling Xu, Hong-Guang Xu and Wei-Jun Zheng

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5029870

Study on the growth patterns and simulated photoelectron spectroscopy of double vanadium atoms doped silicon clusters V2Sin(n ≤ 12) and their anions

Jun Lu, Qing-Hua Lu and Xiao-Jun Li

Molecular Physics, 2021, 119
DOI: 10.1080/00268976.2020.1864042

Formation of the M2B18q Teetotum Boron Clusters with 4d and 5d Transition Metals M = Rh, Pd, Ir, and Pt

Hung Tan Pham and Minh Tho Nguyen

J. Phys. Chem. A, 2019, 123, 8170
DOI: 10.1021/acs.jpca.9b04078

Structural evolution and bonding of phosphorus-doped silicon clusters SinPm−/0/+ with n = 1–10, m = 1, 2

Hung Tan Pham, Nguyen Minh Tam, Yassin A. Jeilani and Minh Tho Nguyen

Computational and Theoretical Chemistry, 2017, 1107, 115
DOI: 10.1016/j.comptc.2017.01.032

Structure and Stability of a Trefoil Leaf Motif of Metal-Doped Silicon and Germanium Clusters: M3@E20 with E = Si and Ge and M = Fe, Ru, and Os

Hung Tan Pham and Minh Tho Nguyen

J. Phys. Chem. A, 2020, 124, 8488
DOI: 10.1021/acs.jpca.0c06362

Endohedrally Doped Cage Clusters

Jijun Zhao, Qiuying Du, Si Zhou and Vijay Kumar

Chem. Rev., 2020, 120, 9021
DOI: 10.1021/acs.chemrev.9b00651

Theoretical Study of the SinMgm Clusters and Their Cations: Toward Silicon Nanowires with Magnesium Linkers

Nguyen Minh Tam and Minh Tho Nguyen

J. Phys. Chem. C, 2016, 120, 15514
DOI: 10.1021/acs.jpcc.6b06051