Matches in SemOpenAlex for { <https://semopenalex.org/work/W2006595335> ?p ?o ?g. }
- W2006595335 abstract "Density functional theory calculations of adsorption of chlorine at the perfect and defective silver (111) surface have shown that the energies of adsorption of chlorine atoms show little variation (less than $30{mathrm{kJ}mathrm{}mathrm{mol}}^{ensuremath{-}1})$ between the different sites, from $ensuremath{-}136{mathrm{kJ}mathrm{}mathrm{mol}}^{ensuremath{-}1}$ next to a silver adatom, through $ensuremath{-}159{mathrm{kJ}mathrm{}mathrm{mol}}^{ensuremath{-}1}$ at the perfect surface to $ensuremath{-}166{mathrm{kJ}mathrm{}mathrm{mol}}^{ensuremath{-}1}$ next to a silver vacancy at the surface. Molecular chlorine adsorbs in a series of energetically similar overlayers, which are in good agreement with experimentally found structures. The lowest energy configuration is a planar hexagonal honeycomb structure of chlorine atoms adsorbed in fcc and hcp hollow sites on the silver surface. An energetically similar structure is geometrically nonplanar, but has a planar electronic structure. Although the chlorine molecules are virtually dissociated (Cl-Cl $mathrm{distance}=3.40AA{}),$ significant electron density is distributed along the Cl-Cl axes, leading to a network of electronic interactions between the adsorbed chlorine atoms. The adsorption energy for ${mathrm{Cl}}_{2}$ is calculated at $ensuremath{-}231{mathrm{kJ}mathrm{}mathrm{mol}}^{ensuremath{-}1},$ in good agreement with experiment. Calculated Ag-Cl bond lengths of 2.69, 2.47, and 2.33 AA{} agree with several experimental studies and show that the different bond lengths found experimentally are not anomalous, but due to the formation of geometrically different but energetically almost identical chlorine overlayer structures." @default.
- W2006595335 created "2016-06-24" @default.
- W2006595335 creator A5020724622 @default.
- W2006595335 creator A5025258970 @default.
- W2006595335 creator A5030832827 @default.
- W2006595335 creator A5033629163 @default.
- W2006595335 creator A5042572313 @default.
- W2006595335 date "2004-01-28" @default.
- W2006595335 modified "2023-10-09" @default.
- W2006595335 title "Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces" @default.
- W2006595335 cites W1491919737 @default.
- W2006595335 cites W1555450157 @default.
- W2006595335 cites W1555726980 @default.
- W2006595335 cites W1584030046 @default.
- W2006595335 cites W1654072921 @default.
- W2006595335 cites W1655376258 @default.
- W2006595335 cites W1679570996 @default.
- W2006595335 cites W1963989017 @default.
- W2006595335 cites W1965070456 @default.
- W2006595335 cites W1966787335 @default.
- W2006595335 cites W1966924180 @default.
- W2006595335 cites W1970294387 @default.
- W2006595335 cites W1976648657 @default.
- W2006595335 cites W1977109128 @default.
- W2006595335 cites W1978955247 @default.
- W2006595335 cites W1980050210 @default.
- W2006595335 cites W1981311079 @default.
- W2006595335 cites W1984950790 @default.
- W2006595335 cites W1986411016 @default.
- W2006595335 cites W1990231430 @default.
- W2006595335 cites W1995233745 @default.
- W2006595335 cites W1998072017 @default.
- W2006595335 cites W2000666648 @default.
- W2006595335 cites W2002030729 @default.
- W2006595335 cites W2008905015 @default.
- W2006595335 cites W2016309996 @default.
- W2006595335 cites W2018443665 @default.
- W2006595335 cites W2018687036 @default.
- W2006595335 cites W2020532449 @default.
- W2006595335 cites W2021651065 @default.
- W2006595335 cites W2023629084 @default.
- W2006595335 cites W2026286385 @default.
- W2006595335 cites W2027333987 @default.
- W2006595335 cites W2031569179 @default.
- W2006595335 cites W2032191494 @default.
- W2006595335 cites W2034690600 @default.
- W2006595335 cites W2035139400 @default.
- W2006595335 cites W2036113194 @default.
- W2006595335 cites W2037079359 @default.
- W2006595335 cites W2038226881 @default.
- W2006595335 cites W2039624529 @default.
- W2006595335 cites W2039752659 @default.
- W2006595335 cites W2040881355 @default.
- W2006595335 cites W2040906065 @default.
- W2006595335 cites W2043653152 @default.
- W2006595335 cites W2043820221 @default.
- W2006595335 cites W2045687075 @default.
- W2006595335 cites W2051325544 @default.
- W2006595335 cites W2060775232 @default.
- W2006595335 cites W2061491363 @default.
- W2006595335 cites W2063224074 @default.
- W2006595335 cites W2064807075 @default.
- W2006595335 cites W2065430451 @default.
- W2006595335 cites W2065960733 @default.
- W2006595335 cites W2068154215 @default.
- W2006595335 cites W2075150415 @default.
- W2006595335 cites W2076210016 @default.
- W2006595335 cites W2077317422 @default.
- W2006595335 cites W2079105963 @default.
- W2006595335 cites W2080395862 @default.
- W2006595335 cites W2080689444 @default.
- W2006595335 cites W2082158406 @default.
- W2006595335 cites W2083222334 @default.
- W2006595335 cites W2084368036 @default.
- W2006595335 cites W2087585288 @default.
- W2006595335 cites W2087698390 @default.
- W2006595335 cites W2088380112 @default.
- W2006595335 cites W2093864488 @default.
- W2006595335 cites W2094019225 @default.
- W2006595335 cites W2094364496 @default.
- W2006595335 cites W2094848747 @default.
- W2006595335 cites W2098432400 @default.
- W2006595335 cites W2102621345 @default.
- W2006595335 cites W2104785971 @default.
- W2006595335 cites W2118171732 @default.
- W2006595335 cites W2119975763 @default.
- W2006595335 cites W2124862545 @default.
- W2006595335 cites W2133351583 @default.
- W2006595335 cites W2138176171 @default.
- W2006595335 cites W2145098015 @default.
- W2006595335 cites W2157148126 @default.
- W2006595335 cites W2253629521 @default.
- W2006595335 cites W2747737720 @default.
- W2006595335 cites W3100524336 @default.
- W2006595335 cites W3105353136 @default.
- W2006595335 cites W3106521456 @default.
- W2006595335 cites W3206606417 @default.
- W2006595335 doi "https://doi.org/10.1103/physrevb.69.045419" @default.
- W2006595335 hasPublicationYear "2004" @default.
- W2006595335 type Work @default.