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A Theoretical Study on Structure and Stability of Planar BnCP(n=1-6)(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2016年04期
Page:
0-
Research Field:
·化学·
Publishing date:

Info

Title:
A Theoretical Study on Structure and Stability of Planar BnCP(n=1-6)
Author(s):
Yue Ruiying; Yang Guangli; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistryand Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
Boron-carbon-phosphorus clusters; geometry structure; stability; DFT
PACS:
613.71
DOI:
10.3969/j.issn.1001-4616.2016.04.021
Abstract:
The geometric structures,relative energy,stabilities,and potential energy surfaces of BnCP(n=1-6)are calculated and analyzed based on density functional theory(DFT). The most stable structures of BnCP(n=1-6)clusters are obtained. BCP cluster has linear structure,and BnCP(n=2-6)clusters possess the n-membered ring structure. In terms of the analysis of the average atomic bonding energy(BE),second order difference of total energy(Δ2E),and incremental of binding energy(IBE),it is found that the ground states of BCP,B3CP and B5CP have higher stability. Besides,The stability of the ground states of BnCP(n=1-6)clusters is related to π-delocalization molecular orbital,σ-tangent molecular orbital and the σ-radial molecular orbital interactions. The valence molecular orbital(MOs),adaptive natural density partitioning(AdNDP),the electron localization function(ELF)reveal that B5CP has σ-aromaticity and π-antiaromaticity.

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Last Update: 2016-12-31