Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 36, 2018
Previous Article Next Article

Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework

Author affiliations

Abstract

As an extension of boron based materials, transition-metal doped boron clusters deserve interest in controlling size-dependent structural and electronic properties. Herein, using the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method and density functional theory (DFT) calculations, we have performed a global search for the lowest-energy structures of ZrBQn (Q = 0, −1) clusters with n = 10–20. The results show that the ground-state structures of the obtained clusters feature a distinctive structural evolution pattern, from half-sandwich bowl to distorted drum-like and then to Zr-centered distorted tubular motifs. For the sake of validating the current ground-state structures, photoelectron spectra are predicted from time-dependent DFT calculations. More interestingly, the neutral and anionic ZrB12 clusters are found to possess enhanced stability in the size regime studied here. The stability of the closed shell half-sandwich ZrB12 cluster is analyzed by intrinsic bond orbital (IBO) and Adaptive Natural Density Partitioning (AdNDP) methods, which indicates that the stability mechanism is caused by the dopant Zr atom breaking the boron bowl's triangle B3 unit to form a quasi-linear B3 unit in B12 and strengthen both the interaction of the B–B σ-bonds and the Zr–B π-bonds.

Graphical abstract: Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework

Back to tab navigation

Supplementary files

Article information


Submitted
28 May 2018
Accepted
24 Aug 2018
First published
24 Aug 2018

Phys. Chem. Chem. Phys., 2018,20, 23740-23746
Article type
Paper

Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework

W. Sun, X. Xia, C. Lu, X. Kuang and A. Hermann, Phys. Chem. Chem. Phys., 2018, 20, 23740
DOI: 10.1039/C8CP03384F

Social activity

Search articles by author

Spotlight

Advertisements