锂薄膜的第一性原理计算:量子尺寸效应和原子氢的吸附

doi:10.19596/j.cnki.1001-246x.7740

计算物理 ›› 2018, Vol. 35 ›› Issue (6): 729-736.DOI: 10.19596/j.cnki.1001-246x.7740

锂薄膜的第一性原理计算:量子尺寸效应和原子氢的吸附

田壮壮, 周晓平, 宋国林

郑州大学西亚斯国际学院电子信息工程学院, 郑州 451150

收稿日期:2017-08-14 修回日期:2017-09-21 出版日期:2018-11-25 发布日期:2018-11-25
作者简介:田壮壮(1985-),男,硕士研究生,主要从事第一性原理模拟研究,E-mail:firewww123@163.com
基金资助:
河南省基础与前沿技术研究计划项目（162300410269）及河南省科技攻关项目（162102210316）资助

First-principles Calculation of Li Thin Films: Quantum Size Effects and Adsorption of Atomic Hydrogen

TIAN Zhuangzhuang, ZHOU Xiaoping, SONG Guolin

Sias International University, School of Electronics and Information Engineering, Zhengzhou 451150, China

Received:2017-08-14 Revised:2017-09-21 Online:2018-11-25 Published:2018-11-25

摘要/Abstract

摘要： 采用第一性原理方法计算Li（110）、（100）和（111）三个表面方向3至30层自由薄膜的表面能和氢原子的吸附能.随着层厚变化出现量子振荡现象，即量子尺寸效应.重点计算Li（110）表面吸附氢原子吸附高度、吸附氢原子前后费米能级处的态密度和功函数.这些量都随着层厚变化出现明显的量子振荡，且与表面能或吸附能的振荡有明显的相关性.计算发现Li（110）薄膜表面的功函数由于吸附氢原子而降低了约0.9 eV，吸附的氢原子拉低了最外层Li原子和真空层的静电势，导致吸附氢原子后功函数下降.

关键词: 第一性原理, 量子尺寸效应, 薄膜, 锂

Abstract: We carried out first-principles calculations of Li (110), (100) and (111) free-standing thin films from 3 to 30 monolayers to study oscillatory quantum size effects exhibited in surface energy, adsorption energy of hydrogen atoms. Furthermore, we investigated adsorption height of hydrogen atom, density of states at Fermi level and work function of Li (110) thin films. Calculated physical quantities feature clearly quantum oscillations as functions of film thickness, which is also called quantum size effects. Calculated results show clearly quantum oscillations in adsorption energetics, which can be used to modulate chemical reactivity and other surface process in nanostructure materials. Finally, calculated results show clearly that work function of Li (110) films is reduced about 0.9 eV by adsorption of hydrogen atoms. Adsorbed hydrogen atoms cut down electrostatic potential of Li atoms on the outermost layer and vacuum layer, resulting in decrease of work function with adsorption of hydrogen atoms.

Key words: first-principles calculation, quantum size effects, thin film, lithium

中图分类号:

O485

田壮壮, 周晓平, 宋国林. 锂薄膜的第一性原理计算:量子尺寸效应和原子氢的吸附[J]. 计算物理, 2018, 35(6): 729-736.

TIAN Zhuangzhuang, ZHOU Xiaoping, SONG Guolin. First-principles Calculation of Li Thin Films: Quantum Size Effects and Adsorption of Atomic Hydrogen[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(6): 729-736.

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锂薄膜的第一性原理计算:量子尺寸效应和原子氢的吸附

First-principles Calculation of Li Thin Films: Quantum Size Effects and Adsorption of Atomic Hydrogen

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