Search for the largest two-dimensional aggregates of boron: An ab initio study

被引：26

作者：

Boustani, Ihsan ^{[2
]}

Zhu, Zhen ^{[1
]}

Tomanek, David ^{[1
,3
]}

机构：

[1] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA

[2] Berg Univ Wuppertal, FB Math & Nat Wissensch C, D-42097 Wuppertal, Germany

[3] Ecole Polytech Fed Lausanne, CECAM, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 19期

基金：

美国国家科学基金会;

关键词：

CLUSTER IONS; PLANAR; PSEUDOPOTENTIALS; STABILITIES; TRANSITION; NANOTUBES; SYSTEMS; N=2-14; B-20; BN;

D O I：

10.1103/PhysRevB.83.193405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems with one atom less than B(20) clusters with confirmed 3D geometry. Whereas the most stable structural isomer of B(19)(-) is two-dimensional, in agreement with experimental results of Huang et al. [Nat. Chem. 2, 202 (2010)], the second most stable anionic and the most stable neutral and cationic species form a 3D pyramidal structure that had been missed previously.

引用

页数：4

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