金属二硼化物表面性质的密度泛函计算  

A density functional study on surface properties of metallic diborides

作　　者：张桓博 王健[1] 何志军 ZHANG Huanbo;WANG Jian;HE Zhijun(School of Science,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学理学院,辽宁鞍山114051

出　　处：《辽宁科技大学学报》2021年第4期314-320,共7页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金(51874171);辽宁省教育厅项目(LJKZ0322);辽宁科技大学优秀人才项目(2018RC01)。

摘　　要：利用第一原理密度泛函方法对四种金属二硼化物ZrB_(2)、VB_(2)、TaB_(2)和NbB_(2)的表面性质进行探究,计算其主要密排面(0001)、(10-10)和(11-20)不同终结面的电子功函数,并通过表面能曲线讨论了各个表面不同终结情况时的稳定性。研究表明,四种MB_(2)各个密排面的功函数值均比金属终结面更低。ZrB_(2)的金属终结面较硼终结面表面能更低,更为稳定。而VB_(2)、TaB_(2)和NbB_(2)的硼终结面更为稳定,同族元素的表面能呈现相似变化趋势。The surface properties of metal diborides(MB_(2 ))ZrB_(2 ),VB_(2 ),TaB_(2 ),and NbB_(2 ) were investigated by first principle density functional theory.The electronic work functions of the main close packed planes(0001),(10-10),(11-20)were calculated,and the stability of each plane under different terminations was discussed through the surface energy curve.The results show that the work function values of the close packed planes of the four MB_(2 ) are lower than that of the metal terminal.The surface energy of the metal terminal plane of ZrB_(2 )is lower and more stable than that of the terminal plane of boron.The boron terminal planes of VB_(2 ),TaB_(2 )and NbB_(2 ) are more stable,and the surface energies of the same group elements show the similar trend.

关 键 词：金属二硼化物 第一原理 表面能 电子功函数 

分 类 号：O485[理学—固体物理]