Theoretical study on electron property and local structure in Co-P amorphous alloy

	Theoretical study on electron property and local structure in Co-P amorphous alloy
	Fang, ZG ; Fan, KN ; Jiang, HL
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2004-12
卷号	17 期号:6 页码:684-688
关键词	Co-P amorphous alloy electron property local structure
ISSN号	1674-0068
文献子类	Article
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.
WOS关键词	NI-P ; METAL PHOSPHIDES ; PARTICLES ; MODELS ; EXAFS ; DFT
WOS研究方向	Physics
语种	中文
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000227053200007
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273985]
专题	中国科学院上海药物研究所
通讯作者	Fan, KN
作者单位	1.Anshan Univ Sci & Technol, Sch Chem Engn, Anshan 114044, Peoples R China 2.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Fang, ZG,Fan, KN,Jiang, HL. Theoretical study on electron property and local structure in Co-P amorphous alloy[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(6):684-688.
APA	Fang, ZG,Fan, KN,&Jiang, HL.(2004).Theoretical study on electron property and local structure in Co-P amorphous alloy.CHINESE JOURNAL OF CHEMICAL PHYSICS,17(6),684-688.
MLA	Fang, ZG,et al."Theoretical study on electron property and local structure in Co-P amorphous alloy".CHINESE JOURNAL OF CHEMICAL PHYSICS 17.6(2004):684-688.