Studies on ab initio Principle of Electronic Structure of New-diamond

Chem. J. Chinese Universities ›› 2006, Vol. 27 ›› Issue (2): 343.

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Studies on ab initio Principle of Electronic Structure of New-diamond

WEI Na-Ran¹, WEN Bin¹, GONG Chang-Wei¹, MA Hong-Jun¹, LI Ting-Ju²

1. Department of Materials Engineering, 2. Laboratory of Special Processing of Raw Materials,
Dalian University of Technology, Dalian 116023, China

Received:2005-03-24 Online:2006-02-10 Published:2006-02-10
Contact: WEN Bin，E-mail: wenbin@dlut.edu.cn

Abstract

Abstract:

AbstractAfter the pyrogenation of carbon black and nanometer-sized iron catalyst at atmospheric pressure and a temperature of 1 100 ℃, new-diamond nanometer-particles were synthesized. The new-diamond was analyzed by X-ray diffraction(XRD). The lattice constant of the new-diamond is determined as 0.359 4 nm. Based on the ab initio principle of density functional theory, the electronic structure of the new-diamond was investigated. The results indicate that the new-diamond is a metallic form of carbon.

Key words: KeywordsNew-diamond; Ab initio principle; Electronic structure

CLC Number:

O613.71

TrendMD:

WEI Na-Ran, WEN Bin, GONG Chang-Wei, MA Hong-Jun, LI Ting-Ju. Studies on ab initio Principle of Electronic Structure of New-diamond [J]. Chem. J. Chinese Universities, 2006, 27(2): 343.

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Studies on ab initio Principle of Electronic Structure of New-diamond

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