Electronic Structures and Chemical Bonding of the Layered Tungsten Borides:an ab initio Calculation

摘要：

　　We have investigated the electronic structures and chemical bonding of four tungsten borides,including two WB2 compounds with different crystal structures,α-W2B5 and ε-WB2.5,by ab initio calculations based on density function theory (DFT).The calculated density of state (DOS) shows that all compounds are metallic.The DOS at Fermi level is mainly contributed from 5d states of W atoms.The strong covalent bonds of boron atoms make these compounds stable.Due to a lack of electrons in boron sublattices,weak ionic bonds are generated.The charge density distributions indicate the solid B layers or B polyhedrons are interleaved by the W layers.

关键词： Electronic structure Ab initio calculation WB2 W2B5

作者: Xu Xuewen Li Yangxian Zhou Weibing Zhu Jiaoqun Mei Bingchu

作者单位: School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130,China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University

会议类型: 国际会议

会议名称: The Sixth China International Conference on High-Performance Ceramics(第六届中国先进陶瓷国际研讨会(CICC-6))

会议地点: 哈尔滨

会议语种:英文

页码: 178-181

在线出版日期: 2009-08-16（万方平台首次上网日期，不代表论文的发表时间）