Structures and bonding of anionic B7Cl- cluster
- 10.2991/ifeesm-17.2018.275How to use a DOI?
- density functional theory (DFT); boron cluster; structure
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.
- © 2018, the Authors. Published by Atlantis Press.
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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 - 10.2991/ifeesm-17.2018.275 ID - Gong2018/02 ER -