Polymorphism of Two-Dimensional Boron

被引：543

作者：

Penev, Evgeni S. ^{[1
,2
]}

Bhowmick, Somnath ^{[1
,2
]}

Sadrzadeh, Arta ^{[1
,2
]}

Yakobson, Boris I. ^{[1
,2
]}

机构：

[1] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77005 USA

[2] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

NANO LETTERS | 2012年 / 12卷 / 05期

关键词：

Boron layers; polymorphism; cluster expansion; density-functional theory; CORE-SHELL STRUCTURES; NANOTUBES; PLANAR; CLUSTER; SHEETS; NANORIBBONS; TRANSITION; BUCKYBALL; B-80;

D O I：

10.1021/nl3004754

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structural stability and diversity of elemental boron layers are evaluated by treating them as pseudoalloy B1-x(sic)(x), where (sic) is a vacancy in the close-packed triangular B lattice. This approach allows for an elegant use of the cluster expansion method in combination with first-principles density-functional theory calculations, leading to a thorough exploration of the configurational space. A finite range of compositions x is found where the ground-state energy is essentially independent of x, uncovering a variety of stable B-layer phases (all metallic) and suggesting polymorphism, in stark contrast to graphene or hexagonal BN.

引用

页码：2441 / 2445

页数：5

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