论文收录[001].doc

论文收录 检索证明报告 华北电力大学图书馆 论文作者 : Cai J(Cai, Jun) 论文发表年限 : 2010 检索数据库 : SCI-Expanded 检索结果： 1 篇收录 Title: 1 Structure of Graphene, and Mechanical and Bonding Characteristics of Single Wall Carbon Nanotube by Linear Scaling Quantum Mechanical Method 特此证明 ! (盖章 ) 检索报告人 : 年 月 日 附件 : SCI-Expanded 收录情况 标题 : Structure of Graphene, and Mechanical and Bonding Characteristics of Single Wall Carbon Nanotube by Linear Scaling Quantum Mechanical Method 作者 : Cai, J (Cai, Jun); Li, GQ (Li, Guiqin); Wang, CY (Wang, Chongyu); Xie, ZY (Xie, Zhiyong) 来源出版物 : JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 卷 : 26 期 : 7 页 : 614-618 出版年 : JUL 2010 Web of Science 核心合集中的 "被引频次 ": 2 被引频次合计 : 2 引用的参考文献数 : 20 摘要 : Using a linear scaling self-consistent-charge density functional tight binding (SCC-DFTB) and an ab initio Dmol method, the bonding characteristics and Young's modulus of (10, 0) and (10,10) single-walled carbon nanotubes are calculated. The structure of a graphene is also calculated. It is found that the C-C and C-H bond length, their distribution characteristics on the tube, and Young's modulus of the tube by linear scaling SCC-DFTB are identical to those by ab initio, while the computing cost by the linear scaling SCC-DFTB is reduced by more than 30 times as compared with that by the Dmol for the (10,0) and (10,10) tubes. By computing the structure of a graphene it is also found that the linear scaling SCCDFTB is reliable and time-saving. 入藏号 : WOS:000281056000007 语种 : English 文献类型 : Article 作者关键词 : Single walled nanotube tube; Young's modulus; Linear scaling method; Density functional tight-binding KeyWords Plus: TIGHT-BINDING METHOD; YOUNGS MODULUS; PSEUDOPOTENTIALS; SIMULATIONS; DYNAMICS; ELEMENTS; DENSITY 地址 : Cai, Jun N China Elect Power Univ, Sch Nucl Sci & Engn, Beijing 102206, Peoples R China. Li, Guiqin; Wang, Chongyu Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. Xie, Zhiyong N China Elect Power Univ, Dept Mat Sci & Engn, Beijing 102206, Peoples R China. 通讯作者地址 : Cai, J (通讯作者 ),N China Elect Power Univ, Sch Nucl Sci & Engn, Beijing 102206, Peoples R China. 电子邮件地址 : caijunncepu.edu.cn 出版商 : JOURNAL MATER SCI TECHNOL 出版商地址 : 72 WENHUA RD, SHENYANG 110015, PEOPLES R CHINA Web of Science 类别 : Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering 研究方向 : Materials Science; Metallurgy & Metallurgical Engineering IDS 号 : 640MP ISSN: 1005-0302 29 字符的来源出版物名称缩写 : J MATER SCI TECHNOL ISO 来源出版物缩写 : J. Mater. Sci. Technol. 来源出版物页码计数 : 5