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Co-P非晶态合金电子性质和局域结构的理论研究
方志刚,范康年*,蒋华良
作者单位E-mail
方志刚 鞍山科技大学,化学工程学院,应用化学系,鞍山,114044;复旦大学化学系,上海,200433  
范康年* 复旦大学化学系,上海,200433 knfan@fudan.edu.cn 
蒋华良 中国科学院上海药物研究所,上海,200031  
摘要:
根据Co-P非晶态合金结构的短程有序和结构中可能存在P-P相互作用的实验事实,选择了单磷原子簇模型ConP(n=1~5)和双磷原子簇模型ConP2(n=1~4),用密度泛函理论方法对其进行计算. 结果表明,在单磷Co2P(2)、 Co3P(1)及Co4P(2)模型体系中, Co原子供给P原子电子,与电负性规则一致,同时Co和P之间具较强化学作用,可以形成稳定的原子簇;而在双磷和单磷原子簇Co5P(1)模型体系中,形成的原子簇不稳定,采用单磷Co2P(2)、 Co3P(1)及Co4P(2)模型能较好地反映Co-P非晶态合金的结构特点.
关键词:  Co-P非晶态合金  电子性质  局域结构
DOI:10.1088/1674-0068/17/6/684-688
分类号:
基金项目:
Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy
Fang Zhigang,Fan Kangnian*,Jiang Hualiang
Abstract:
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.
Key words:  Co-P amorphous alloy,Electron property,Local structure