中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Theoretical studies on the structure of the endohedral CoGe10- cluster anion
作者: Li, GL;  Zhang, X;  Tang, ZC;  Gao, Z
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2002-06-20
卷: 359, 期:3-4, 页:203-212
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Theoretical studies have been carried out on the structure of the endohedral CoGe10- cluster anion using ab initio (HF) and density functional theory (DFT-B3LYP) methods in conjunction with effective core potential basis sets (LanL2DZ and LanL2DZ*). For the important structures, all-electron basis sets plus polarization and diffuse functions (6-31+G*) are also used. At the levels of calculations employed, the bicapped tetragonal antiprism structure with D-4d symmetry is found to be most stable. Compared with the small fragments [Co + Ge-10(-)(D(4)d)], this structure is 97.7 kcal/mol more stable at the B3LYP/LanL2DZ level. Other low-energy structures have also been optimized on the potential energy surface of the endohedral CoGe10- cluster anion. (C) 2002 Published by Elsevier Science B.V.
关键词[WOS]: SPHEROIDAL CARBON SHELLS ;  ELECTRONIC STATES ;  COMPLEXES ;  DIMETALLOFULLERENES ;  METALLOFULLERENE ;  LA-2-AT-C-80 ;  ATOMS ;  BONDS ;  SET ;  ZN
语种: 英语
WOS记录号: WOS:000176628900005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139173
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, Ctr Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Li, GL,Zhang, X,Tang, ZC,et al. Theoretical studies on the structure of the endohedral CoGe10- cluster anion[J]. CHEMICAL PHYSICS LETTERS,2002,359(3-4):203-212.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li, GL]'s Articles
 [Zhang, X]'s Articles
 [Tang, ZC]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li, GL]‘s Articles
 [Zhang, X]‘s Articles
 [Tang, ZC]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace