Systematic study of foreign-atom-doped fullerenes by using a nuclear recoil method and their MD simulation

被引:39
|
作者
Ohtsuki, T [1 ]
Ohno, K
Shiga, K
Kawazoe, Y
Maruyama, Y
Masumoto, K
机构
[1] Tohoku Univ, Nucl Sci Lab, Taihaku Ku, Sendai, Miyagi 9820826, Japan
[2] Tohoku Univ, Mat Res Inst, Aoba Ku, Sendai, Miyagi 9808577, Japan
[3] Natl Ind Res Inst Nagoya, Kita Ku, Nagoya, Aichi 4628510, Japan
[4] High Energy Accelerator Res Org, Radiat Sci Ctr, Tanashi, Tokyo 1888501, Japan
来源
JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 06期
关键词
D O I
10.1063/1.480858
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The formation of atom-doped fullerenes has been investigated by using several types of radionuclides produced by nuclear reactions. It was found that the endohedral fullerenes (Kr@C-60, Xe@C-60) and their dimers, furthermore, heterofullerenes, such as AsC59, GeC59 and their dimers, are produced by a recoil process following nuclear reactions. Other nuclear reaction products (Na, Ca, Sc, etc.) may destroy most of the fullerene cage in the same process. Carrying out ab initio molecular-dynamics simulations based on an all-electron mixed-basis approach, we confirmed that the formation of Kr- (or Xe-) atom-doped endohedral fullerenes and of substitutional heterofullerenes doped with an As atom is really possible. The experimental and theoretical results indicate that the chemical nature of doping atoms is important in the formation of foreign-atom-doped fullerenes. (C) 2000 American Institute of Physics. [S0021-9606(00)00506-7].
引用
收藏
页码:2834 / 2842
页数:9
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