Why the all-electron full-potential approach is suitable for calculations on fullerenes and nanotubes?

被引：3

作者：

Kawazoe, Y ^{[1
]}

Ohno, K ^{[1
]}

Esfarjani, K ^{[1
]}

Maruyama, Y ^{[1
]}

Shiga, K ^{[1
]}

Farajian, A ^{[1
]}

机构：

[1] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2001年 / 19卷 / 02期

关键词：

mixed-basis; all-electron; fullerene; carbon nanotube;

D O I：

10.1016/S1093-3263(00)00089-9

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Already 30 years have passed since the first prediction of C-60 by Professor Osawa. A family of cage-type fullerenes and carbon nanotubes were experimentally found as the third form of carbon molecules in the 1980s. After this discovery, much research has been conducted experimentally and theoretically on these new materials. The all-electron full-potential approach is important for fully understanding the quantum mechanical behavior of the fullerenes and related molecules. We show some results of band calculations and ab initio molecular dynamics. (C) 2001 by Elsevier Science Inc.

引用

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页码：270 / 273

页数：4

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