2003/07/02 by Oyvind Borck, Borck, Oyvind, Elsebeth Schroder +1
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft) #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.cond-mat/0307039
11 pages, 3 figures, 1 table
arxiv created 2003/07/02 · arxiv updated 2009/11/30
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding of methanol at the alpha-Al2O3(0001) surface using first-principles density functional theory. We calculate the molecular adsorption energy of methanol to be Egads=1.03 eV/molecule. Taking the methanol-methanol interaction into account, we obtain the adsorption energy Eads=1.01 eV/molecule. Our calculations indicate that methanol adsorbs chemically by donating electron charge from the methanol oxygen to the surface aluminum. We find that the surface atomic structure changes upon adsorption, most notably the spacing between the outermost Al and O layers changes from 0.11 Angstrom to 0.33 Angstrom.