Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)

Structures and bonding of anionic B7Cl- cluster

Authors
Liangfa Gong, Liu Yang, Chuyao Jing, Yuanda Cao, Xinyu Hu, Yingxi Hu
Corresponding Author
Liangfa Gong
Available Online February 2018.
DOI
https://doi.org/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/).

Download article (PDF)

Volume Title
Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)
Series
Advances in Engineering Research
Publication Date
February 2018
ISBN
10.2991/ifeesm-17.2018.275
ISSN
2352-5401
DOI
https://doi.org/10.2991/ifeesm-17.2018.275How to use a DOI?
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/).

Cite this article

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  - https://doi.org/10.2991/ifeesm-17.2018.275
ID  - Gong2018/02
ER  -