化学学报 ›› 1999, Vol. 57 ›› Issue (11): 1246-1251. 上一篇    下一篇

研究论文

Ni-P非晶态合金中电子转移问题的DFT研究

方志刚;沈百荣;范康年;邓景发   

  1. 复旦大学化学系.上海(200433)
  • 发布日期:1999-11-15

DFT study of electron transfer between P and Ni in Ni-P amorphous alloy

Fang Zhigang;Shen Bairong;Fan Kangnian;Deng Jingfa   

  1. Fudan Univ, Dept Chem.Shanghai(200433)
  • Published:1999-11-15

根据Ni-P非晶态合金结构的短程有序、Ni和P之间具较强化学作用和结构中不存在P-P直接相连的实验事实,选择了Ni~nP(n=1-6)原子簇模型,用密度泛函理论方法对其进行计算。结果表明,在模型体系中,随着P含量的减少,电子转移方向发生变化,P原子由得电子变为失电子。这与Ni-P非晶态合金的实验结果一致,说明Ni~nP(n=1-6)原子簇模型能反映Ni-P非晶态合金的结构特点。

关键词: 电荷转移, 原子簇, 合金, 密度函数, 镍合金, 磷合金

The electron transfer between P and Ni is an open problem in the study of Ni-P amorphous alloy. This problem is very important for understanding the catalytic behavior and other related properties of this alloy. In order to model the local structure of Ni-P amorphous alloy, Ni~nP (n=1-6) cluster models were chosen according to the experiment fact of the absence of direct P-P contact and a very strong interaction between Ni and P as well as short-range-ordering in the amorphous alloy. Ni~nP cluster models were calculated using the DFT method. The calculations showed that the electron transfer depended on the content of phosphor, i.e., in alloys with more phosphor, P accepted electron from nickel, whereas with lower percentages of phosphor, P donated electron to nickel, which agrees well with the experimental results. In is concluded that the Ni~nP clusters is more reasonable for the local structure of Ni-P amorphous alloy.

Key words: CHARGE TRANSFER, ALLOYS, NICKEL ALLOYS, PHOSPHORUS ALLOYS

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