«上一篇/Previous Article|本期目录/Table of Contents|下一篇/Next Article»

[1]王小亮,杨广丽,崔文文,等.平面BnBe3(n=1～6)团簇的结构和稳定性的理论研究[J].南京师大学报(自然科学版),2014,37(03):78.
　Wang Xiaoliang,Yang Guangli,Cui Wenwen,et al.A Theoretical Study on Structure and Stability ofPlanar BnBe3(n=1-6)[J].Journal of Nanjing Normal University(Natural Science Edition),2014,37(03):78.
点击复制

平面B_nBe₃(n=1～6)团簇的结构和稳定性的理论研究()

分享到：

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

卷:: 第37卷
期数:: 2014年03期

页码:: 78

栏目:: 化学

出版日期:: 2014-09-30

文章信息/Info

Title:: A Theoretical Study on Structure and Stability ofPlanar B_nBe₃(n=1-6)

作者:: 王小亮; 杨广丽; 崔文文; 朱小蕾; 南京工业大学化学化工学院,材料化学工程国家重点实验室,江苏南京 210009

Author(s):: Wang Xiaoliang; Yang Guangli; Cui Wenwen; Zhu Xiaolei; State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China

关键词:: 硼铍团簇; 几何结构; 稳定性; 密度泛函

Keywords:: beryllium boride cluster; geometry; stability; DFT

分类号:: O613.71

文献标志码:: A

摘要:: 利用CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d)方法对平面B_nBe₃(n=1～6)的结构、稳定性及势能面进行了研究.通过计算获得了B_nBe₃(n=1～6)团簇的最稳定结构.平均原子成键能(BE)、成键能增量(IBE)和能量二次差分(Δ²E)的变化图揭示了B₄Be₃具有较高的稳定性.结果表明,B_nBe₃(n=1～6)团簇的稳定性与离域π分子轨道、σ正切分子轨道和σ径向分子轨道的相互作用有关.价轨道、ADNDP、ELF和NICS分析证明了B₂Be₃的第3个异构体具有σ-和π-双芳香性.

Abstract:: The geometrical structures and stabilities of possible isomers for planar B_nBe₃(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 B_nBe₃(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 B_nBe₃ reveals that the lowest-energy isomer of B₄Be₃ is highly stable.The results demonstrate that the stability of lowest-energy isomers of B_nBe₃(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.

参考文献/References:

[1] 王广厚.团簇物理的新进展[J].物理学进展,1994,14(2):121-172.
[2]Das S,Pal S.Understanding the site selectivity in small-sized neutral and charged Al_n(4 ≤ n ≤ 7)clusters using density functional theory based reactivity descriptors:a validation study on water molecule adsorption[J].J Phys Chem A,2013,117(36):8 691-8 702.
[3]Sands D E,Cline C F,Zalkin A,et al.The beryllium-boron system[J].Acta Cryst,1961,14(3):309-310.
[4]Mattes R,Tebbe K F,Neidhard,et al.Die kristallstruktur von BeB₃[J].Z Anorg Allg Chem,1975,413(1):1-9.
[5]Chan J Y,Fronczek F R,Young D P,et al.Synthesis,structure,and superconductivity in Be_1.09B₃[J].J Solid State Chem,2002,163(2):385-389.
[6]B?yükata M,Güvenc Z B.Density functional study of AlB_n clusters for n=1-14[J].J Alloy Compd,2011,509(11):4 214-4 234.
[7]Yang Z,Xiong S J.Structures and electronic properties of small FeB_n(n=1-10)clusters[J].J Chem Phys,2008,128(18):1-8.
[8]Li Q S,Jin Q.Aromaticity of planar B^-₅ anion in the MB₅(M=Li,Na,K,Rb,and Cs)and MB⁵⁺(M=Be,Mg,Ca,and Sr)clusters[J].J Phys Chem A,2004,108(5):855-860.
[9]Li Q S,Jin Q.Theoretical study on the aromaticity of the pyramidal MB₆(M=Be,Mg,Ca,and Sr)clusters[J].J Phys Chem A,2003,107(39):7 869-7 873.
[10]Lee C,Yang W,Parr R G.Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density[J].Phys Rev B,1988,37(2):785-789.
[11]Frisch M J,Trucks G W,Schlegel H B,et al.Gaussian 09,Revision A.02[M].Wallingford:Gaussian Inc,2009.
[12]崔文文,王成,王小亮.平面B_nBe(n=1～7)团簇的结构和稳定性理论研究[J].南京师大学报:自然科学版,2013,36(3):61-66.
[13]Ati �瘙塂 M,?zdoDgˇan C,Güven? Z B.Structure and energetic of B_n(n=2-12)clusters:electronic structure calculations[J].Nt J Quantum Chem,2006,173(3):729-744.
[14]Raghavachari K,Binkley J S.Structure,stability,and fragmentation of small carbon clusters[J].J Chem Phys,1987,87(4):2 191-2 197.
[15]Zubarev D Y,Boldyrev A I.Developing paradigms of chemical bonding:adaptive natural density partitioning[J].Phys Chem,2008,10:5 207-5 217.
[16]Lu T,Chen F W.Multiwfn:a multifunctional wavefunction analyzer[J].J Comput Chem,2012,33(5):580-592.
[17]Schleyer P R,Jiao H J,Hommes N J R E,et al.An evaluation of the aromaticity of inorganic rings:refined evidence from magnetic properties[J].J Am Chem Soc,1997,119(1):12 669-12 670.

相似文献/References:

[1]郭小建,陈宣,邓开明,等.镧系金属锡球烯MSn12(M=La,Pr,Nd,Pm,Sm,Eu, Tb,Dy,Ho,Er,Tm,Yb,Lu)几何结构和磁性研究[J].南京师大学报(自然科学版),2013,36(04):67.
　Guo Xiaojian,Chen Xuan,Deng Kaiming,et al.Geometric and Magnetic Properties of Exohedral Lanthanide Stannaspherenes MSn12(M=La,Pr,Nd,Pm,Sm, Eu,Tb,Dy,Ho,Er,Tm,Yb,Lu)[J].Journal of Nanjing Normal University(Natural Science Edition),2013,36(03):67.
[2]岳瑞英,杨广丽,朱小蕾.平面BnCP(n=1-6)团簇的结构和稳定性的理论研究[J].南京师大学报(自然科学版),2016,39(04):0.[doi:10.3969/j.issn.1001-4616.2016.04.021]
　Yue Ruiying,Yang Guangli,Zhu Xiaolei.A Theoretical Study on Structure and Stability of Planar BnCP(n=1-6)[J].Journal of Nanjing Normal University(Natural Science Edition),2016,39(03):0.[doi:10.3969/j.issn.1001-4616.2016.04.021]
[3]王丽,岳瑞英,朱小蕾.平面BnCPt(n=1-5)团簇的结构、稳定性和成键性质的密度泛函理论研究[J].南京师大学报(自然科学版),2017,40(04):74.[doi:10.3969/j.issn.1001-4616.2017.04.012]
　Wang Li,Yue Ruiying,Zhu Xiaolei.Study of Structure,Stability,and Bond Nature of Planar BnCPt(n=1-5)Clusters Based on Density Functional Theory[J].Journal of Nanjing Normal University(Natural Science Edition),2017,40(03):74.[doi:10.3969/j.issn.1001-4616.2017.04.012]
[4]李成刚,崔颍琦,田浩,等.过渡金属掺杂硼团簇几何结构、电子及热力学特性研究[J].南京师大学报(自然科学版),2022,45(04):35.[doi:10.3969/j.issn.1001-4616.2022.04.006]
　Li Chenggang,Cui Yingqi,Tian Hao,et al.Study on Geometric Structures,Electronic and Thermodynamics Properties of Transition Metal Doped Boron Clusters[J].Journal of Nanjing Normal University(Natural Science Edition),2022,45(03):35.[doi:10.3969/j.issn.1001-4616.2022.04.006]
[5]崔文文,王成,王小亮,等.平面BnBe(n=1～7)团簇的结构和稳定性理论研究[J].南京师大学报(自然科学版),2013,36(03):61.
　Cui Wenwen,Wang Cheng,Wang Xiaoliang,et al.A Theoretical Study on Structure and Stability of Planar BnBe(n=1～7)[J].Journal of Nanjing Normal University(Natural Science Edition),2013,36(03):61.

备注/Memo

备注/Memo:: 收稿日期:2014-02-19.
基金项目:国家自然科学
基金项目(21276122、21136001、20876073).
通讯联系人:朱小蕾,教授,博士生导师,研究方向:分子模拟.E-mail:xlzhu@njut.edu.cn

常用功能

工具/Tools

统计/Statistics

摘要浏览/Viewed3335
全文下载/Downloads20742
评论/Comments

更新日期/Last Update: 2014-09-30