Theory of orthogonal interactions of CO molecules on a one-dimensional substrate

Article

关键词: ELECTRONIC-STRUCTURE;    METAL-SURFACES;    ADATOMS;    ATOMS;   

DOI  :  10.1103/PhysRevB.85.125426

来源: SCIE

【 摘 要 】

A minimal model based on density-functional theory is proposed and solved to explain the unusual chemisorption properties of carbon-monooxide (CO) molecules on Cu(110)-(2 x 1)-O quasi-one-dimensional (1D) surface reported in Feng et al. [ACS Nano 5, 8877 (2011)]. The striking features of CO adsorption include (1) the strong lifting of the host Cu atom by 1 angstrom, and (2) the highly anisotropic CO-CO interaction leading to self-assembly into a nanograting structure. Our model implies that the 1D nature of the surface band is the key to these two features. We illustrate how formation of a chemical bond through specific orbital interactions between an adsorbate and 1D dispersive states of the substrate can impact the surface geometrical and electronic structure.

【 授权许可】

Free