TiB_2等C_(32)型化合物价电子结构分析

Analysis of Valence Electronic Structures of TiB_2 and Other C_(32) Type Compounds

根据余瑞璜提出的“固体分子的经验电子理论”,在徐万东和余瑞璜处理过渡金属化合物晶体结合能及熔点理论基础上 ,研究 Ti B2 等高性能材料电子结构 .发现 IVB,VB族元素的硼化物熔点都比相应的单质有较大提高 ,原因是组成元素的杂阶升高 ,单键半距随杂阶升高而逐渐下降 .其杂阶组合与结合能及熔点的密切联系 ,表明用经验电子理论进行电子结构分析可为材料设计提供有力的理论指导 .

The electronic structure of such highcapability materials as TiB 2 is studied on the basis of transitional metal compound binding energy and melting point theory, which was presented by Xu Wan dong and Yu Rui huang, and the empirical electron theory (EET) also presented by Professor Yu. It is found that the melting points of borides of IVB and VB group elements are higher than their simples. It is because their hybridization levels are higher, and their single bond radius are shorter. The relations between hybridization levels and melting points show that EET can guide the material design. And the analysis of the other kinds of complex crystals cannot be achieved by other traditional solid theory.