%0 Journal Article
%T 第一性原理研究CO在Cu(110)表面的吸附<br>First-Principles Study on the Adsorption of CO on Cu(110) Surface
%A 杨新伟
%A 赫丙玲
%A 刘伟娜
%A 徐国亮
%J 原子与分子物理学报
%D 2017
%X 本文采用基于密度泛函理论的第一性原理方法, 并同时考虑范德华力的作用, 计算并分析了CO在Cu(110)表面的吸附情况. 结果表明: 1) CO在两个表面Cu原子的短桥位位置吸附最强, 吸附能为1.28 eV. 第二稳定吸附位置为表面Cu原子的顶位, 吸附能为1.23 eV. CO在其他两个位置, 表面两个Cu的长桥位和表面四个Cu的中心位的吸附要弱一些, 约为0.86 eV 和 0.83 eV. 2) 在Cu表面吸附的CO的C-O键长有部分拉长, 这与较强的吸附能和电荷转移相应. 3) 电荷分析表明所有吸附的CO整体上从衬底上面获得部分电荷, 约为0.2 个电荷.<br>The adsorption properties of CO on Cu(110) surface are studied usingt the first-principle method based density functional theory (DFT). It is found that: 1) CO prefers to adsorb on the short bridge of tow surface Cu with the biggest adsorption energy of 1.28 eV; 2) the C-O bonds of the adsorbed CO are enlarged by the CO adsorption, which is in line with the strong CO adsorption and the charge transfer from the Cu to adsorbed CO; 3) According to the Mulliken charge analysis, all of the adsorbed CO (on any adsorption site) get charge from the Cu support, about 0.2 electrons. Which is in line with the strong interaction of the CO and Cu support.
%K 吸附 第一性原理 CO Cu&lt
%K br&gt
%K Adsorption
%K First-Principles Study
%K CO
%K Cu
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16104&flag=1