Peierls instability in carbon nanotubes: A first-principles study

被引：23

作者：

Dumont, Guillaume ^{[1
]}

Boulanger, Paul ^{[1
]}

Cote, Michel ^{[1
]}

Ernzerhof, Matthias ^{[2
]}

机构：

[1] Univ Montreal, Dept Phys & Regroupment Quebecois Mat Pointe RQMP, Montreal, PQ H3C 3J7, Canada

[2] Univ Montreal, Dept Chim, Montreal, PQ H3C 3J7, Canada

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 03期

基金：

加拿大自然科学与工程研究理事会;

关键词：

ELECTRON CORRELATION; TRANSPOLYACETYLENE; DIMERIZATION; TRANSITION; POLYACETYLENE; ALTERNATION;

D O I：

10.1103/PhysRevB.82.035419

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a first-principles study of Peierls distortions in trans-polyacetylene, polyacene, and armchair (n, n) carbon nanotubes. Our findings suggest that the ground-state geometries of armchair (n, n) carbon nanotubes, with n up to 6, exhibit a Peierls distortion as it is found for trans-polyactetylene. In contrast to previous studies in which no Peierls distortion is found with conventional local and semilocal density functionals, we use a hybrid functional whose exact-exchange admixture has been specifically optimized for the problem at hand.

引用

页数：5

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