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论文类型：期刊论文

发表时间：2011-11-18

发表刊物：CHEMICAL PHYSICS LETTERS

收录刊物：Scopus、SCIE、EI

卷号：516

期号：4-6

页面范围：230-232

ISSN号：0009-2614

摘要：A comprehensive analysis of the crystal structure of n-diamond has been carried out based on a hydrogen-doped (H-doped) diamond model using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters for the H-doped diamond have been analyzed. Our results indicate that when the hydrogen concentration is less than 19 at.%, the H-doped diamond is mechanically stable. When the hydrogen concentration is about 4 at.%, the optimized lattice parameter, simulated XRD pattern and electronic properties for the H-doped diamond are all agree well with the corresponding experimental values of n-diamond. The results imply that the n-diamond is likely to be an H-doped diamond. (C) 2011 Elsevier B.V. All rights reserved.