Structures and bonding of anionic B7Cl- cluster

DOI

10.2991/ifeesm-17.2018.275How to use a DOI?

Keywords

density functional theory (DFT); boron cluster; structure

Abstract

Ab initio molecular orbital theory and density functional theory have been applied to investigate B7Cl- cluster. It is found that almost an inversion in stability occurs upon addition of one Cl to B7- cluster. Two low-lying planar(Cs,2A') structures are the lower energy minima, and the quasi-planar geometry (Cs, 2A") exhibit the next stability. Natural bond orbital (NBO) analysis show that the B7- unit in B7Cl- is different from the pure B7-, providing a viable possibility to flattening the distorted pentagonal bipyramid B7Cl7 structure by a successive stripping of Cl.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Liangfa Gong
AU  - Liu Yang
AU  - Chuyao Jing
AU  - Yuanda Cao
AU  - Xinyu Hu
AU  - Yingxi Hu
PY  - 2018/02
DA  - 2018/02
TI  - Structures and bonding of anionic B7Cl- cluster
BT  - Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)
PB  - Atlantis Press
SP  - 1510
EP  - 1513
SN  - 2352-5401
UR  - https://doi.org/10.2991/ifeesm-17.2018.275
DO  - 10.2991/ifeesm-17.2018.275
ID  - Gong2018/02
ER  -