Open AccessTheory of orthogonal interactions of CO molecules on a one-dimensional substrate
Author(s) -
Chungwei Lin,
Min Feng,
Jin Zhao,
Pepa Cabrera-Sanfélix,
A. Arnau,
Daniel SánchezPortal,
Hrvoje Petek
Publication year - 2012
Publication title -
physical review. b, condensed matter and materials physics
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.85.125426
Subject(s) - chemisorption , density functional theory , molecule , surface (topology) , substrate (aquarium) , electronic structure , materials science , anisotropy , atom (system on chip) , adsorption , chemical physics , atomic orbital , molecular physics , physics , condensed matter physics , quantum mechanics , chemistry , geometry , electron , computer science , mathematics , oceanography , embedded system , geology
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 × 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.We thank DOE-BES Division of Chemical Sciences, Geosciences, and Biosciences for support through Grant No. DE-FG02-09ER16056, W. M. Keck foundation, Ministerio de Ciencia e Innovación (Grant No. FIS2010-19609-C02-00) and G.V.-UPV/EHU (Grant No. IT-366-07) for financial support.Peer Reviewe