原子与分子物理学报2024，Vol.41Issue(5)：33-38,6.DOI:10.19855/j.1000-0364.2024.051006
NO在稀有金属钇表面的吸附行为
Adsorption behavior of NO molecule on rare metal yttrium
摘要
Abstract
In terms of the theoretical calculation of surface energy for the rare metal Yttrium(Y)with hexagonal close-packed structure,earlier reports failed to predict the precise results.Here,a logical method was em-ployed to evaluate the surface energy of Y(0001)surface,and the obtained value(1.141 J/M2)is well con-sistent with the experimental outcome(1.125 J/M2).Subsequently,the behaviors of Y(0001)surface adsor-bing NO at different sites,i.e.hollow(H1,H2,and H3),bridge(B),and top(T)sites were investigated theoretically.It was found that hollow site H1 has a great ability to adsorb NO molecule,of which the adsorption energy is over 5 eV.Meanwhile,a remarkable elongation of N-O distance(about 24％)at H1 site is ob-served,coupled with the NO molecule being at the surface parallelly.A variation range of N-O elongation for all adsorption sites is from 0.2 Å(T)to 0.42 Å(H1).This theoretical extension of NO at H1 site is obviously more than those of NO being adsorbed on other transition metal surface.关键词
Y(0001)表面能/NO吸附/电子性质/第一性原理Key words
Y(0001)surface energy/NO adsorption/Electronic properties/First-principles分类
矿业与冶金引用本文复制引用
孙静波,姚建刚,彭智..NO在稀有金属钇表面的吸附行为[J].原子与分子物理学报,2024,41(5):33-38,6.基金项目
山东省自然科学基金(ZR2020KE012) （ZR2020KE012）
龙口市科技计划项目(2021KJJH025) （2021KJJH025）
南山集团科技计划项目(2022-6-9) （2022-6-9）
