Nondissociative adsorption of O2 on the Si(111)-7×7 surface

M. H. Tsai, Y. H. Tang, I. S. Hwang, Tien T. Tsong

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Using first-principles energy minimization calculations, we find that an O2 molecule is stably adsorbed atop the Si adatom in a tilted grif configuration. The O-O bond is a single bond with a length 0.3 Å longer than the double bond of a free O2 molecule. The O-derived partial density of states agrees well with ultraviolet photoemission spectroscopy data. The contour plot of the local charge density of the filled states within 2 eV from the Fermi level shows that the observed scanning tunneling microscopy single bright spot is the image of the O-O bond charge.

Original languageEnglish
Article number241304
Pages (from-to)2413041-2413044
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - 15 Dec 2002


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