[1]ÔÀÈðÓ¢,Ñî¹ãÀö,ÖìСÀÙ.ƽÃæBnCP(n=1-6)ÍŴصĽṹºÍÎȶ¨ÐÔµÄÀíÂÛÑо¿[J].ÄϾ©Ê¦·¶´óѧѧ±¨(×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(04):0.[doi:10.3969/j.issn.1001-4616.2016.04.021]
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2016Äê04ÆÚ
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2016-12-30

ÎÄÕÂÐÅÏ¢/Info

Title:
A Theoretical Study on Structure and Stability of Planar BnCP(n=1-6)
ÎÄÕ±àºÅ:
1001-4616(2016)04-0126-06
×÷Õß:
ÔÀÈðÓ¢; Ñî¹ãÀö; ÖìСÀÙ
ÄϾ©¹¤Òµ´óѧ»¯Ñ§»¯¹¤Ñ§Ôº,²ÄÁÏ»¯Ñ§¹¤³Ì¹ú¼ÒÖصãʵÑéÊÒ,½­ËÕ ÄϾ© 210009
Author(s):
Yue Ruiying; Yang Guangli; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistryand Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
¹Ø¼ü´Ê:
Åð̼Á×ÍÅ´Ø; ¼¸ºÎ½á¹¹; Îȶ¨ÐÔ; Ãܶȷºº¯
Keywords:
Boron-carbon-phosphorus clusters; geometry structure; stability; DFT
·ÖÀàºÅ:
613.71
DOI:
10.3969/j.issn.1001-4616.2016.04.021
ÎÄÏ×±êÖ¾Âë:
A
ÕªÒª:
ÀûÓÃÃܶȷºº¯ÀíÂÛ(DFT)¶ÔƽÃæBnCP(n=1-6)µÄ¼¸ºÎ½á¹¹¡¢Ïà¶ÔÄÜÁ¿¡¢Îȶ¨ÐÔÒÔ¼°ÊÆÄÜÃæ½øÐÐÁ˼ÆËãºÍ·ÖÎö. µÃµ½ÁËBnCP(n=1-6)ÍŴصÄ×îÎȶ¨½á¹¹. ³ýÁËBCPÍÅ´ØÊÇÖ±ÏßÐͽṹ,ÆäÓàµÄBnCPÍÅ´ØΪÏàÓ¦µÄnÔª»·×´½á¹¹. ͨ¹ý·ÖÎöƽ¾ùÔ­×ӳɼüÄÜ(BE)¡¢ÄÜÁ¿¶þ´Î²î·Ö(¦¤2E)ºÍ³É¼üÄÜÔöÁ¿(IBE)ÓëBÔ­×ÓÊýµÄ¹Øϵºó·¢ÏÖ,BCP¡¢B3CPºÍB5CPÍŴؾßÓнϸߵÄÎȶ¨ÐÔ. ´ËÍâ,BnCP(n=1-6)ÍŴصÄÎȶ¨ÐÔÓëÀëÓòµÄ¦Ð-·Ö×Ó¹ìµÀ¡¢¦Ò-ÕýÇзÖ×Ó¹ìµÀºÍ¦Ò-¾¶Ïò·Ö×Ó¹ìµÀµÄÏ໥×÷ÓÃÓйØ. ¼Û¹ìµÀ¡¢ADNDPºÍELF·ÖÎö½ÒʾÁËB5CP¾ßÓЦÒ-·¼ÏãÐԺͦÐ-·´·¼ÏãÐÔ.
Abstract:
The geometric structures,relative energy,stabilities,and potential energy surfaces of BnCP(n=1-6)are calculated and analyzed based on density functional theory(DFT). The most stable structures of BnCP(n=1-6)clusters are obtained. BCP cluster has linear structure,and BnCP(n=2-6)clusters possess the n-membered ring structure. In terms of the analysis of the average atomic bonding energy(BE),second order difference of total energy(¦¤2E),and incremental of binding energy(IBE),it is found that the ground states of BCP,B3CP and B5CP have higher stability. Besides,The stability of the ground states of BnCP(n=1-6)clusters is related to ¦Ð-delocalization molecular orbital,¦Ò-tangent molecular orbital and the ¦Ò-radial molecular orbital interactions. The valence molecular orbital(MOs),adaptive natural density partitioning(AdNDP),the electron localization function(ELF)reveal that B5CP has ¦Ò-aromaticity and ¦Ð-antiaromaticity.

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±¸×¢/Memo

±¸×¢/Memo:
ÊÕ¸åÈÕÆÚ:2015-10-28.
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¸üÐÂÈÕÆÚ/Last Update: 2016-12-31