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.
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 15 Dec 2002|