新金刚石电子结构的第一性原理研究  

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

作　　者：魏娜然[1] 温斌[1] 宫长伟[1] 马红军[1] 李廷举[2] 

机构地区：[1]大连理工大学材料工程系 [2]大连理工大学原材料特种制备实验室,大连116023

出　　处：《高等学校化学学报》2006年第2期343-345,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:50402025;50234020)资助

摘　　要：After 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.After 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.

关 键 词：新金刚石 第一性原理 电子结构 

分 类 号：O613.71[理学—无机化学]