First principles prediction of the third conformer of hydrogenated BN sheet

被引：32

作者：

Bhattacharya, A. ^{[1
]}

Bhattacharya, S. ^{[1
]}

Majumder, C. ^{[2
]}

Das, G. P. ^{[1
]}

机构：

[1] Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India

[2] Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2010年 / 4卷 / 12期

关键词：

hydrogenated BN sheet; BHNH sheet; planar structures; nanostructures; density functional theory; ELECTRONIC-PROPERTIES; NITRIDE; TRANSITION; GAS;

D O I：

10.1002/pssr.201004358

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report, using first principles density functional calculations, the relative stabilities, structural and electronic properties of various conformers of hydrogenated BN sheet (BHNH). The already known chair and boat BHNH conformers are structuarally similar to those of graphane. We propose third BHNH conformers called 'stirrup' which turns out to be the most stable one, as the verified by frequency analysis. In this conformer, the B-H and N-H bonds of a hexagon alternate in 3-up and 3-down fashion on either side of the sheet. We also explore that any other alternative hydrogenation of turns out to be energetically less stable. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：368 / 370

页数：3

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