cop非晶态合金电子性质和局域结构的理论研究

	cop非晶态合金电子性质和局域结构的理论研究
	方志刚 1; 范康年 2; 蒋华良 3
刊名	化学物理学报
	2004
卷号	17 期号:6 页码:684
关键词	NI-P METAL PHOSPHIDES PARTICLES MODELS EXAFS DFT Co-P amorphous alloy electron property local structure
ISSN号	1674-0068
英文摘要	In order to study the electron property and the microlocal structure of Co-P amorphous alloy, a series of single-P (ConP) and two-P (ConP2) cluster models were chosen according to the experiment fact of the possible presence of direct P-P contact and short-range-ordering in the amorphous alloy. ConP and ConP2 cluster models were calculated with the DFT method and calculations showed that P(phosphor) accepted electron from Co(cobalt) in single-P (Co2P(2), Co3P(1) and Co4P(2)) cluster models, which agrees well with the Pauli electronegative rule, and a very strong interaction between Co and P resulted in formation stable clusters Co2P(2), Co3P(1) and Co4P(2). However, two-P (ConP2) cluster models and single-P cluster Co5P(1) were unstable, and it was impossible to present direct P-P contact in two-P (ConP2) cluster models. It could be concluded that the Clusters Co2P(2), Co3P(1) and Co4P(2) is more reasonable to represent the local structure of Co-P amorphous alloy.
语种	英语
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/284796]
专题	中国科学院上海药物研究所
作者单位	1.辽宁科技大学 2.复旦大学 3.中国科学院上海药物研究所
推荐引用方式 GB/T 7714	方志刚,范康年,蒋华良. cop非晶态合金电子性质和局域结构的理论研究[J]. 化学物理学报,2004,17(6):684.
APA	方志刚,范康年,&蒋华良.(2004).cop非晶态合金电子性质和局域结构的理论研究.化学物理学报,17(6),684.
MLA	方志刚,et al."cop非晶态合金电子性质和局域结构的理论研究".化学物理学报 17.6(2004):684.