Local-density-functional study of the fullerenes, graphene and graphite

被引：29

作者：

Dunlap, BI ^{[1
]}

Boettger, JC ^{[1
]}

机构：

[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1996年 / 29卷 / 21期

关键词：

D O I：

10.1088/0953-4075/29/21/004

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Large basis set local-density-functional calculations on fullerenes, graphene and graphite suggest that fullerene stability increases monotonically with the number of carbon atoms (N), and is nearly linear in 1/N. C-60 is less stable energetically than C-70 and higher fullerenes, despite the apparent preference for C-60 in nature. The heat of formation found here for C-60 relative to graphite is in good agreement with experiment, while the heat of formation for graphene relative to graphite is overestimated by a factor of two.

引用

页码：4907 / 4913

页数：7

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