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A Theoretical Study on Structure and Stability of Planar BnBe(n=1～7)(PDF)

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

Issue:
2013年03期
Page:
61-65
Research Field:
化学
Publishing date:

Info

Title:
A Theoretical Study on Structure and Stability of Planar BnBe(n=1～7)
Author(s):
Cui Wenwen; Wang Cheng; Wang Xiaoliang; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
Keywords:
Beryllium boride cluster; geometry; stability; DFT
PACS:
O613.71
DOI:
-
Abstract:
The structures,stabilities,bonding nature,and potential energy surfaces of BnBe(n=1～7)are systematically explored and investigated based on density functional theory(DFT).The lowest-energy structures for BnBe(n=1～7)are located.It is worthy to note that a structural transition occurs from n=1 to n=2 for BnBe(n=1～7).The evolution of the binding energy per atom,incremental binding energy,second order difference of total energy,and energy gap with the size of BnBe reveals that the lowest-energy isomers B4Be and B7Be are highly stable.The results demonstrate that the stability of lowest-energy isomers of BnBe(n=1～7)is attributed to the delocalized π,σ-radial,and σ-tangential molecular orbitals(MOs)interactions.BnBe(n=2～5)exhibit π aromaticity from valence molecular orbital analysis and nucleus independent chemical shifts(NICSs)values.B4Be exhibit σ- and π-double aromaticity in terms of theoretical analyses.Interestingly,B4Be is stable both thermodynamically and kinetically,which may be observable in future experiment.

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Last Update: 2013-09-30