摘要
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.
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, NinP(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. NinP 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. It is concluded that the NinP clusters is more reasonable for the local structure of Ni - P amorphous alloy.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1999年第11期1246-1251,共6页
Acta Chimica Sinica
基金
国家自然科学基金(29892167
29673014)项目
