高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (3): 543.

• 研究论文 • 上一篇    下一篇

(BN)n富勒烯和单层BN纳米管的图形理论方法研究

柯宏伟, 张乾二   

  1. 厦门大学化学系, 固体表面物理化学国家重点实验室, 厦门 361005
  • 收稿日期:2003-12-22 出版日期:2004-03-24 发布日期:2004-03-24
  • 通讯作者: 张乾二(1928年出生),男,教授,博士生导师,中国科学院院士,主要从事理论化学研究.E-mail;qezhang@xmu.edu.cn E-mail:qezhang@xmu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号;90206038);福建省重大项目基金(批准号;2002F010)资助

A Study of (BN)n Fullerene and BN Mono-layer Nanotubes by Graphic Theory

KE Hong-Wei, ZHANG Qian-Er   

  1. State Key Laboratory of Solid Surface, Department of Chemistries, Xiamen University, Xiamen 361005, China
  • Received:2003-12-22 Online:2004-03-24 Published:2004-03-24

摘要: 应用图形理论方法对(BN)12等富勒烯和单层BN纳米管的能级分布及其稳定性进行研究,发现(BN)n比同构型的(C2)n稳定,且与用DFT方法计算的结果一致.计算结果表明,采用图形理论方法是一种很有意义的解释和预测BN纳米材料的结构和性质的定性研究方法.

关键词: 氮化硼, 图形理论方法, 富勒烯, 纳米管

Abstract: The stabilities of (BN)12 , (BN)16 and BN nanotubes was studied by graphic theory and density functional theory(DFT). The results of the two methods both show that BN nanostructures are more stable than the same structure of C. So it is significant that BN nanostructures are studied qualitatively by graphic theory.

Key words: Boron nitride, Graphic theory, Fullerene, Nanotube

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