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.
作者
赵玉文
张航舶
朱岩
ZHAO Yuwen;ZHANG Hangbo;ZHU Yan(Department of Physics, Hebei Normal University of Science & Technology, Qinhuangdao Hebei, 066004, China)
出处
《河北科技师范学院学报》
CAS
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)。
