Electronic Structure and Chemical Bond of Titanium Diboride

被引：0

作者：

闵新民 ^{[1
]}

机构：

[1] Wuhan University of Technology

来源：

JournalofWuhanUniversityofTechnology-MaterialsScience | 2003年 / 02期

关键词：

titanium diboride; property; calculation; electronic structure; chemical bond;

D O I：

暂无

中图分类号：

TG146.2 [轻有色金属及其合金];

学科分类号：

080502 ;

摘要：

Titanium diboride was calculated by the density function and discrete variational (DFT-DVM) method to study the relation between structure and properties.Titanium and its first-nearest boron atoms form a strong covalent bond,so TiB 2 has high melting point,hardness and chemical stability.Titanium atom releases two electrons to form Ti 2+ ions,and a boron atom gets one electron to come into B- ion.B- takes the sp2 hybrid and forms σ bonds to link other boron atoms in the same layer.The other one 2p z orbital of every B- ion in the same layer interacts each other to form the π molecular orbital,so TiB 2 has fine electrical property.The calculated density of state is close to the result of XPS experiment of TiB 2.Mainly Ti3d and B2p atomic orbitals contribute the total DOS near the Fermi level.

引用

页码：11 / 14

页数：4