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: A first-principles study on the behavior of HCl inside SWCNT
作者: Liang, Ting1;  Li, Wei-Xue2;  Zhang, Hong1
通讯作者: H. Zhang
关键词: Carbon nanotube ;  Band structure ;  HCl ;  DFT
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2009-07-15
DOI: 10.1016/j.theochem.2009.03.007
卷: 905, 期:1-3, 页:44-47
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 507
产权排名: (2;2)
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The electronic and band structure for (14, 0) single wall carbon nanotube (SWCNT) with the HCl molecule and H-2 molecule inside are investigated by using a first-principles method with the pseudopotential density functional theory (DFT). The calculated density of states and band structures can elucidate the differences for the behavior of HCl and H-2 inside SWCNT. The HCl molecule has a binding energy about -0.24 eV when it is put inside a (14, 0) SWCNT. Compared to HCl molecule, H-2 did not induce any obvious change in the band structure and electronic property. A direct band gap 0.71 eV is obtained with HCl molecule inside (14, 0) CNT, which is larger than the value for pure CNT and with H-2 molecule inside (14, 0) SWCNT. (c) 2009 Elsevier B.V. All rights reserved.
关键词[WOS]: WALLED CARBON NANOTUBES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000267109600007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102877
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.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Liang, Ting,Li, Wei-Xue,Zhang, Hong. A first-principles study on the behavior of HCl inside SWCNT[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,905(1-3):44-47.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Liang, Ting]'s Articles
 [Li, Wei-Xue]'s Articles
 [Zhang, Hong]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Liang, Ting]‘s Articles
 [Li, Wei-Xue]‘s Articles
 [Zhang, Hong]‘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