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Study of Structure,Stability,and Bond Nature of Planar BnCPt(n=1-5)Clusters Based on Density Functional Theory(PDF)

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

Issue:
2017年04期
Page:
74-
Research Field:
·化学·
Publishing date:

Info

Title:
Study of Structure,Stability,and Bond Nature of Planar BnCPt(n=1-5)Clusters Based on Density Functional Theory
Author(s):
Wang Li; Yue Ruiying; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
Keywords:
Boron-carbon-platinum clusters; geometrical structure; stability; aromaticity; DFT
PACS:
613.71
DOI:
10.3969/j.issn.1001-4616.2017.04.012
Abstract:
The structures,relative energies,stabilities,and potential energy surfaces of BnCPt(n=1-5)clusters are investigated in terms of density functional theory(DFT). The lowest-energy structures are ring structures. Based on the analyses of average atom bonding energy(BE),incremental of binding energy(IBE),second order difference of total energy(Δ2E),and frontier orbital energy gaps(ΔEgap),it is found that B2CPt cluster is relatively more stable. ΔEgap exhibits odd-even oscillating phenomena with cluster size. Mayer bond order,adaptive natural density partitioning(AdNDP),and nuclear independent chemical shift(NICS(1)_zz)are used to reveal the bond nature and aromaticity of B4CPt cluster. The dynamic stablity of B4CPt isomers is examined in terms of potential energy surface.

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Last Update: 2017-12-30