[1]吴海平,邓开明,杨金龙.C58Si 2的几何结构和电子结构研究[J].南京理工大学学报(自然科学版),2004,(02):194-198.
 WU Hai-ping,DENG Kai-ming,YANG Jin-long.Geometric and Electronic Properties of C58 Si2[J].Journal of Nanjing University of Science and Technology,2004,(02):194-198.
点击复制

C58Si 2的几何结构和电子结构研究()
分享到:

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
期数:
2004年02期
页码:
194-198
栏目:
出版日期:
2004-04-30

文章信息/Info

Title:
Geometric and Electronic Properties of C58 Si2
作者:
吴海平1 邓开明1 杨金龙2
1. 南京理工大学理学院, 江苏南京 210094; 2. 中国科技大学选键化学实验室, 安徽合肥 230032
Author(s):
WU Hai-ping 1DENG Kai-ming 1YANG Jin-long 2
1.School of Sciences,NUST,Nanjing 210094,China;2.Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230032,China
关键词:
C58Si 2 几何结构 电子结构
Keywords:
C58Si2 geometric property electronic property
分类号:
O561
摘要:
采用密度泛涵BLYP/6 - 31 1G和杂化密度泛涵B3LYP/6 - 31 1G方法 ,对C58Si 2的几何结构和电子结构进行系统研究。发现在C58Si 2的同素异形体中 ,2个Si原子位于六边形对角位置时 (C58Si 2- 6 )比 2个Si原子位于五边形对角位置时(C58Si 2- 5)的能量低 0 .1 1eV ,是C5 8Si2 的基态几何结构。C58Si 2同C60 相比 ,只是在Si原子附近原子间的间距有较为明显的变化 ,其它部分基本保持C60 的构型。在电子结构方面 ,由于C58Si 2 - 6 具有Cs 对称性, 所以使原先的能级简并度消除,LUMO 能级下降,HOMO 能级上升, HOMO 与LUMO 间的能隙变小; 每个Si 原子均失去1. 122 e 的电荷, 主要转移到Si —C 键上的3 个邻近的C 原子上, 使C58Si 2 中的Si—— C 化学键受到极化, 束缚能增大。
Abstract:
T he geometric and elect ronic propert ies of C58 Si2 are studied by using density funct ional theory at BLYP and B3LYP level respect ively w ith 6- 311G basis sets. The geometric st ructure w ith w hich the two Si atoms are located at the diagonal posit ions of a hex agonal ring ( called C58Si2- 6 below) is 0. 11 eV low er in energy than that with w hich the two Si atoms are located at the diagonal posit ions of a pentagonal ring ( called C58Si2 - 5 below ) . C58Si2- 6 can keep the g eomet ry of C60 ex cept for the region near Si atoms. The deg eneracy of the energy levels is removed because of Cs symmet ry and the energy gap betw een HOMO- LUMO is smaller than that of C60. Each Si atom loses 1. 122 e, w hich is mainly t ransferred to the three neig hboring C atoms. It makes the Si —— C bonds polarized and increases the binding energ y.

参考文献/References:

[ 1] Kr oto H W, Health J R, Curl R R, et al. C60: buckminsterfullerene[ J] . Nature, 1985, 318: 162~ 165.
[ 2] Ray C, Pellar in M, Broyer M, et al. Synt hesis and str ucture of silicon- doped heter ofullerenes[ J] . Physical Review Letters, 1998, 80( 24) : 5 365~ 5 368.
[ 3] Billas I M L, Massobrio C, Boero M, et al. First principles calculations of S-i doped fullerenes: structur eal and electronic localizatio n proper ties in C59Si and C58Si2 [ J] . Journal of Chemical Physics, 1999, 111( 15) : 6 787~ 6 796.
[ 4] Fu Chuchun, Weissmann M . Ab initio study o f silico n-multisubstituted Neutral and char ged Fuller enes. Phys Rev B, 2001, 63( 8) : 85411- 1.
[ 5] Fr isch A, Frisch Michael J. Gaussian 98 user‘ s r eference[M] . Pittsbur gh, USA: Gaussian Inc, 1998.
[ 6] Dai Bing, Deng Kaiming, Yang Jinlong. A theoretical study of the Y4O clust er. Chemical Physics Letter, 2002, 364: 188~ 195.

相似文献/References:

[1]邓开明,贺安之,刘仁平.FeRh_N 原子簇几何结构和磁性[J].南京理工大学学报(自然科学版),1997,(05):85.
 DengKaiming HeAnzhi LiuRenping.Geometric Structures and Magmetic Properties of FeRh N Clusters[J].Journal of Nanjing University of Science and Technology,1997,(02):85.

备注/Memo

备注/Memo:
基金项目: 国家自然科学基金项目( 10174039) ; 江苏省自然科学基金项目( BK2002099) ; 南京理工大学青年学者基金资助项目
作者简介: 吴海平( 1978—— ) , 男, 浙江宁波人, 硕士生, 主要研究方向: 凝聚态物理, E-mail: mr. hpwu@163. com。
更新日期/Last Update: 2013-03-11