物理化学学报2009，Vol.25Issue(11)：2305-2311,7.
Ni(110)-p2mg(2×1)-CO表面的几何结构和电子态
Geometric Structures and Electronic States of Ni(110)-p2mg(2×1)-CO Surface
摘要
Abstract
First-principles calculations were performed to determine the geometric structure and electronic states of Ni(110)-p2mg(2×l)-CO surface. We found that the CO molecules were adsorbed onto nearby short bridge sites. The molecular adsorption energy was calculated to be 1.753 eV. The C-O bond length was about 0.117 nm. The angle between the bond of the CO molecule and the vertical of the Ni(110) surface was 20.0°. The tilt angle of the direction linking the carbon and the center of the short bridge was 20.9°. The stretch vibration frequencies between the carbon and the oxide atoms of an adsorbed CO molecule was 1876 and 1803 cm~(-1). The density of states suggests that the chemical interaction between the CO molecules and Ni atoms was mainly caused by hybridization between molecular orbitals π,σ and d orbitals. Surface p2mg(2×1) reconstruction may be attributed to the hybridization between σ molecular orbitals of CO and d_(xz) orbitals of nickel atoms. Surface electronic states resulting from an interaction between σ molecular orbitals of CO and d_(xz) orbitals of nickel atoms were localized below the Fermi energy (0 eV) from -10.4 to -8.8 eV and from -7.4 to -5.1 eV.关键词
密度泛函理论/Ni(110)-p2mg(2×1)-CO/吸附能/分子振动/态密度Key words
Density functional theory/Ni(110)-p2mg(2×1)-CO/Adsorption energy/Molecule vibration/Density of states分类
化学化工引用本文复制引用
赵新新,陶向明,宓一鸣,陈戍,谭明秋..Ni(110)-p2mg(2×1)-CO表面的几何结构和电子态[J].物理化学学报,2009,25(11):2305-2311,7.基金项目
上海市高校选拔培养优秀青年教师科研专项基金(06XPYQ43)和浙江省教育厅科研项目(Y200804278)资助 （06XPYQ43）
