B_(4)C(0001)及Al-B_(4)C(0001)表面的结构和电子性质  

The Electron Properties and Structure of B_(4)C(1000) and Al-B_(4)C(1000)

作　　者：赵玉文 张航舶 朱岩[1] ZHAO Yuwen;ZHANG Hangbo;ZHU Yan(Department of Physics, Hebei Normal University of Science & Technology, Qinhuangdao Hebei, 066004, China)

机构地区：[1]河北科技师范学院物理系,河北秦皇岛066004

出　　处：《河北科技师范学院学报》2021年第3期36-41,共6页Journal of Hebei Normal University of Science & Technology

基　　金：河北科技师范学院博士研究启动基金项目(项目编号:2019YB017);河北科技师范学院海洋科学研究专项(项目编号:2018HY023)。

摘　　要：为了从微观的角度揭示Al与B_(4)C(0001)面的相互作用情况,确定Al原子在B_(4)C(0001)表面吸附这一过程的反应机理和Al原子在B_(4)C表面的结构信息,采用密度泛函理论,通过计算表面自由能、吸附能和电子结构性能,推导出在不同的化学势下C原子暴露的B_(4)C(0001)表面均为最稳定的表面结构;给出了Al原子在C-B_(4)C(0001)表面的最佳吸附位置。In order to reveal the interaction between Al atom and the B_(4)C(0001)surface from a microscopic point of view,determine the reaction mechanism of the adsorption of Al atom on the B_(4)C(0001)surface,and give structural information,the surface free energy,adsorption energy and electronic structure properties are calculated with density functional theory.The results show that the B_(4)C(0001)surface exposed by C atoms is the most stable surface structure under different chemical potentials,and gives the best adsorption position of Al atoms on the C-B_(4)C(0001)surface.

关 键 词：碳化硼 B_(4)C(0001)表面 表面结构 电子性质 第一性原理 

分 类 号：TB333[一般工业技术—材料科学与工程]