n-Diamond: Dynamical stability of proposed structures

被引：14

作者：

Baldissin, Gael ^{[1
]}

Bull, Daniel J. ^{[1
]}

机构：

[1] Univ Salford, Mat & Phys Res Ctr, Salford M5 4WT, Lancs, England

来源：

基金：

英国工程与自然科学研究理事会;

关键词：

n-Diamond; Vibrational analysis; Density functional theory; Carbon allotrope; Glitter; TOTAL-ENERGY CALCULATIONS; AB-INITIO; ELECTRONIC-STRUCTURE; INTERMEDIATE STATE; CRYSTAL-STRUCTURE; CARBON; FCC; GRAPHITE; PSEUDOPOTENTIALS; FM(3)OVER-BARM;

D O I：

10.1016/j.diamond.2013.01.010

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A number of experimental works, mainly under extreme conditions, report a carbon phase with the same reflections as diamond but showing additional reflections that are forbidden for diamond. The crystal structure of this phase, called n-diamond by Hirai and Kondo (H. Hirai and K.-i. Kondo, Science 253 (1991) 772-774), remains unclear. By means of ab initio calculations based on density functional perturbation theory, the dynamical stability of the structures proposed to be n-diamond has been investigated up to a pressure of 30 GPa. According to the calculations, a tetragonal carbon allotrope, called glitter (M.J. Bucknum and R. Hoffman, J. Am. Chem. Soc. 116 (1994) 11456-11464), is the best candidate. The calculated electronic structure and bulk modulus of glitter are critically discussed. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：60 / 64

页数：5

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