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

AutorLin, Chungwei; Feng, Min; Zhao, Jin; Cabrera-Sanfélix, Pepa ; Arnau, Andrés ; Sánchez-Portal, Daniel ; Petek, Hrvoje
Fecha de publicación2012
EditorAmerican Physical Society
CitaciónPhysical Review B 85(12): 125426 (2012)
ResumenA 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 × 1)-O quasi-one-dimensional (1D) surface reported in Feng. The striking features of CO adsorption include (1) the strong lifting of the host Cu atom by 1 Å, 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. © 2012 American Physical Society.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.85.125426
Identificadoresdoi: 10.1103/PhysRevB.85.125426
issn: 1098-0121
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