ATOMISTIC SIMULATION OF RADIATION-DAMAGE TO C60

被引：13

作者：

CUI, FZ ^{[1
]}

LI, HD ^{[1
]}

HUANG, XY ^{[1
]}

机构：

[1] TSING HUA UNIV,DEPT MAT SCI & ENGN,BEIJING 100084,PEOPLES R CHINA

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.49.9962

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Damaging fullerene C60 upon energetic irradiation has been modeled with molecular-dynamics simulations. The angular dependence of the threshold energy of the primary knock-on atom (PKA) escaping from the cap is investigated in the case of the initial PKA direction within a plane through the cage center and 6-6 ring fusions. The average threshold value is estimated to be about 29 eV. The simulations provided a detailed picture of the damaging processes, in which three mechanisms were revealed. Those included C60-C-->C59, C60-->C@C59, and C60-2C-->C58. The interactions between carbon atoms are described with the Tersoff mode modified to match a screened Coulomb potential at short range.

引用

页码：9962 / 9965

页数：4

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