NO在稀有金属钇表面的吸附行为  

Adsorption behavior of NO molecule on rare metal yttrium

作　　者：孙静波[1] 姚建刚[1] 彭智 SUN Jing-Bo;YAO Jian-Gang;PENG Zhi(College of Technology and Data,Yantai Nanshan University,Yantai 265713,China;College of Materials Science and Engineering,Qingdao University,Qingdao 266100,China)

机构地区：[1]烟台南山学院科技与数据学院,烟台265713 [2]青岛大学材料科学与工程学院,青岛266100

出　　处：《原子与分子物理学报》2024年第5期33-38,共6页Journal of Atomic and Molecular Physics

基　　金：山东省自然科学基金(ZR2020KE012);龙口市科技计划项目(2021KJJH025);南山集团科技计划项目(2022-6-9)。

摘　　要：以往的理论在预测六方结构(HCP)金属的表面能时,计算值与实验值存在较大误差.鉴于此,本文首先用一种较为合理的方法精准地预测了稀有金属钇(Y)(0001)面的表面能,计算值(1.141 J/M^(2))与实验值(1.125 J/M^(2))吻合的很好.随后,系统研究了NO小分子在Y(0001)面不同位置(空位、桥位和端位)的吸附行为.结果表明:空位(H1)表现出了良好的吸附能力,吸附能超过了5eV,同时N-O键长伸长量超过了24%,此时,NO分子几乎平行地吸附于Y(0001)表面.所有的吸附位置的N-O分子伸长量范围为0.2-0.42.这种伸长量明显超过了NO在其它金属表面时的计算结果.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 employed to evaluate the surface energy of Y (0001 ) surface, and the obtained value (1.141 J/M^(2) ) is well consistent with the experimental outcome (1.125 J/M^(2) ). Subsequently, the behaviors of Y (0001 ) surface adsorbing 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 observed, 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 (T ) to 0.42 (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 

分 类 号：TG146[一般工业技术—材料科学与工程]