[1]ÍõСÁÁ,Ñî¹ãÀö,´ÞÎÄÎÄ,µÈ.ƽÃæBnBe3(n=1¡«6)ÍŴصĽṹºÍÎȶ¨ÐÔµÄÀíÂÛÑо¿[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),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.
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2014-09-30

ÎÄÕÂÐÅÏ¢/Info

Title:
A Theoretical Study on Structure and Stability ofPlanar BnBe3(n=1-6)
×÷Õß:
ÍõСÁÁÑî¹ãÀö´ÞÎÄÎÄÖìСÀÙ
ÄϾ©¹¤Òµ´óѧ»¯Ñ§»¯¹¤Ñ§Ôº,²ÄÁÏ»¯Ñ§¹¤³Ì¹ú¼ÒÖصãʵÑéÊÒ,½­ËÕ ÄϾ© 210009
Author(s):
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
¹Ø¼ü´Ê:
ÅðîëÍŴؼ¸ºÎ½á¹¹Îȶ¨ÐÔÃܶȷºº¯
Keywords:
beryllium boride clustergeometrystabilityDFT
·ÖÀàºÅ:
O613.71
ÎÄÏ×±êÖ¾Âë:
A
ÕªÒª:
ÀûÓÃCCSD(T)/6-311+G(d)//B3LYP/6-311+G(d)·½·¨¶ÔƽÃæBnBe3(n=1¡«6)µÄ½á¹¹¡¢Îȶ¨ÐÔ¼°ÊÆÄÜÃæ½øÐÐÁËÑо¿.ͨ¹ý¼ÆËã»ñµÃÁËBnBe3(n=1¡«6)ÍŴصÄ×îÎȶ¨½á¹¹.ƽ¾ùÔ­×ӳɼüÄÜ(BE)¡¢³É¼üÄÜÔöÁ¿(IBE)ºÍÄÜÁ¿¶þ´Î²î·Ö(¦¤2E)µÄ±ä»¯Í¼½ÒʾÁËB4Be3¾ßÓнϸߵÄÎȶ¨ÐÔ.½á¹û±íÃ÷,BnBe3(n=1¡«6)ÍŴصÄÎȶ¨ÐÔÓëÀëÓò¦Ð·Ö×Ó¹ìµÀ¡¢¦ÒÕýÇзÖ×Ó¹ìµÀºÍ¦Ò¾¶Ïò·Ö×Ó¹ìµÀµÄÏ໥×÷ÓÃÓйØ.¼Û¹ìµÀ¡¢ADNDP¡¢ELFºÍNICS·ÖÎöÖ¤Ã÷ÁËB2Be3µÄµÚ3¸öÒì¹¹Ìå¾ßÓЦÒ-ºÍ¦Ð-Ë«·¼ÏãÐÔ.
Abstract:
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 ¦Ð,¦Ò-radial,and ¦Ò-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 ¦Ò- and ¦Ð-double aromaticity.

²Î¿¼ÎÄÏ×/References:

[1] Íõ¹ãºñ.ÍÅ´ØÎïÀíµÄнøÕ¹[J].ÎïÀíѧ½øÕ¹,1994,14(2):121-172.
[2]Das S,Pal S.Understanding the site selectivity in small-sized neutral and charged Aln(4 ¡Ü n ¡Ü 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 Be1.09B3[J].J Solid State Chem,2002,163(2):385-389.
[6]B?y¨¹kata M,G¨¹venc Z B.Density functional study of AlBn 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 FeBn(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]´ÞÎÄÎÄ,Íõ³É,ÍõСÁÁ.ƽÃæBnBe(n=1¡«7)ÍŴصĽṹºÍÎȶ¨ÐÔÀíÂÛÑо¿[J].ÄϾ©Ê¦´óѧ±¨:×ÔÈ»¿Æѧ°æ,2013,36(3):61-66.
[13]Ati ÿðþ ‰D M,?zdoª¡Dg¡¦ª£an C,G¨¹ven? Z B.Structure and energetic of Bn(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.

ÏàËÆÎÄÏ×/References:

[1]¹ùС½¨,³Â Ðû,µË¿ªÃ÷,µÈ.ïçϵ½ðÊôÎýÇòÏ©MSn12(M=La,Pr,Nd,Pm,Sm,Eu, Tb,Dy,Ho,Er,Tm,Yb,Lu)¼¸ºÎ½á¹¹ºÍ´ÅÐÔÑо¿[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),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]ÔÀÈðÓ¢,Ñî¹ãÀö,ÖìСÀÙ.ƽÃæBnCP(n=1-6)ÍŴصĽṹºÍÎȶ¨ÐÔµÄÀíÂÛÑо¿[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),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]Íõ Àö,ÔÀÈðÓ¢,ÖìСÀÙ.ƽÃæBnCPt(n=1-5)ÍŴصĽṹ¡¢Îȶ¨ÐԺͳɼüÐÔÖʵÄÃܶȷºº¯ÀíÂÛÑо¿[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),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]Àî³É¸Õ,´Þò£çù,Ìï ºÆ,µÈ.¹ý¶É½ðÊô²ôÔÓÅðÍŴؼ¸ºÎ½á¹¹¡¢µç×Ó¼°ÈÈÁ¦Ñ§ÌØÐÔÑо¿[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),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]´ÞÎÄÎÄ,Íõ ³É,ÍõСÁÁ,µÈ.ƽÃæBnBe(n=1¡«7)ÍŴصĽṹºÍÎȶ¨ÐÔÀíÂÛÑо¿[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),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.

±¸×¢/Memo

±¸×¢/Memo:
ÊÕ¸åÈÕÆÚ:2014-02-19.
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¸üÐÂÈÕÆÚ/Last Update: 2014-09-30