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A Theoretical Study on Structure and Stability ofPlanar BnBe3(n=1-6)(PDF)


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A Theoretical Study on Structure and Stability ofPlanar BnBe3(n=1-6)
Wang XiaoliangYang GuangliCui WenwenZhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
beryllium boride clustergeometrystabilityDFT
The geometrical structures and stabilities of possible isomers for planar BnBe3(n=1-6)clusters were investigated at the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d)level.The lowest-energy structures for BnBe3(n=1-6)are located.The evolution of the binding energy per atom,incremental binding energy,and second order difference of total energy with the boron atom number of BnBe3 reveals that the lowest-energy isomer of B4Be3 is highly stable.The results demonstrate that the stability of lowest-energy isomers of BnBe3(n=1-6)is attributed to the delocalized π,σ-radial,and σ-tangential molecular orbitals(MOs)interactions.Based on the analyses of valence molecular orbital,adaptive natural density partitioning(AdNDP),the electron localization function(ELF)and nucleus independent chemical shifts(NICSs),the third low-lying isomer of B2Be3 exhibits σ- and π-double aromaticity.


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Last Update: 2014-09-30