晶体中原子间成键能力的计算及Fe,Co,Ni触媒作用分析

Calculation of bond formation power between atoms in crystal and analysis of catalytic action of Fe, Co and Ni

将固体与分子经验电子理论和 Ｐａｕｌｉｎｇ 共价键理论相结合，提出了计算晶体原子间成键能力的方法，并计算出常用的 ３ 种触媒 Ｆｅ， Ｃｏ， Ｎｉ原子间的成键能力分别为 ２９１１ １， ２９５５ ３， ２９５６ ４．

A computed method of the bond formation power between atoms in crystal was presented with combination of both Yu′s “The empirical electron theory of solids and molecules” and Pauling′s covalence bond theory. The bond formation powers between atoms in Fe, Co, Ni, which were commonly used as catalyst, during transformation from graphite to diamond are computed as 2.9111, 2.9553, 2.9564, respectively.