Se atom incorporation in fullerenes by using nuclear recoil and ab initio molecular dynamics simulation -: art. no. 073402

被引：5

作者：

Ohtsuki, T ^{[1
]}

Ohno, K

Shiga, K

Kawazoe, Y

Yuki, H

机构：

[1] Tohoku Univ, Nucl Sci Lab, Taihaku Ku, Sendai, Miyagi 9820826, Japan

[2] Yokohama Natl Univ, Dept Phys, Yokohama, Kanagawa 2408501, Japan

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

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.65.073402

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The formation of Se-atom-incorporated fullerenes has been investigated by using radionuclides produced by nuclear reactions. From the trace of radioactivities of Se-75 after high-performance liquid chromatography. it was found that the formation of endohedral fullerenes or heterofullerenes is possible by a recoil process following the nuclear reactions. To confirm the produced materials, ab initio molecular-dynamics simulations based on an all-electron mixed-basis approach were carried out. We found that the insertion of a Se atom into C-60 cage is much easier than that of As and Ge atoms. The result indicates that an electron affinity of doping atoms seems to be important in the formation of foreign-atom-doped fullerenes.

引用

页码：1 / 4

页数：4

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