Low-temperature adsorption of H2S on Ag(111)

TitleLow-temperature adsorption of H2S on Ag(111)
Publication TypeJournal Article
Year of Publication2010
AuthorsRussell SM, Liu DJ, Kawai M, Kim Y, Thiel PA
Journal TitleJournal of Chemical Physics
Date Published09/28
ISBN Number0021-9606
Accession NumberISI:000282648000049
Keywordsfaces 111 100, hydrogen-bonds, ice, initio molecular-dynamics, metal-surfaces, scanning-tunneling-microscopy, solid-surfaces, total-energy calculations, water, wave basis-set

H2S forms a rich variety of structures on Ag(111) at low temperature and submonolayer coverage. The molecules decorate step edges, exist as isolated entities on terraces, and aggregate into clusters and islands, under various conditions. One type of island exhibits a (root 37x root 37)R25.3 degrees unit cell. Typically, molecules in the clusters and islands are separated by about 0.4 nm, the same as the S-S separation in crystalline H2S. Density functional theory indicates that hydrogen-bonded clusters contain two types of molecules. One is very similar to an isolated adsorbed H2S molecule, with both S-H bonds nearly parallel to the surface. The other has a S-H bond pointed toward the surface. The potential energy surface for adsorption and diffusion is very smooth. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3481481]

URL<Go to ISI>://000282648000049http://link.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000133000012124705000001
Alternate JournalJ Chem Phys