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Título: | Theory of orthogonal interactions of CO molecules on a one-dimensional substrate |
Autor: | Lin, Chungwei; Feng, Min; Zhao, Jin; Cabrera-Sanfélix, Pepa CSIC; Arnau, Andrés CSIC ORCID; Sánchez-Portal, Daniel CSIC ORCID ; Petek, Hrvoje | Fecha de publicación: | 2012 | Editor: | American Physical Society | Citación: | Physical Review B 85(12): 125426 (2012) | Resumen: | 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. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevB.85.125426 | URI: | http://hdl.handle.net/10261/50878 | DOI: | 10.1103/PhysRevB.85.125426 | Identificadores: | doi: 10.1103/PhysRevB.85.125426 issn: 1098-0121 |
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Theory of orthogonal interactions.pdf | 769,6 kB | Adobe PDF | Visualizar/Abrir |
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