TY - JOUR
T1 - Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001)
AU - Nasluzov, Vladimir A.
AU - Shulimovich, Tatyana V.
AU - Ivanova-Shor, Elena A.
AU - Shor, Aleksey M.
AU - Rösch, Notker
N1 - Funding Information:
This work was supported by an integration project of the Siberian Branch of the Russian Academy of Sciences (grant no. 79), project no. 51 of the Priority Program no. 27 of the Presidium of the Russian Academy of Sciences, Volkswagen Foundation (grant I/73 653), and Fonds der Chemischen Industrie (Germany).
PY - 2010/7/19
Y1 - 2010/7/19
N2 - We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a α-Al2O3(0001) model surface, partially covered by μ1 and μ3 hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface μ1-OH group and are 0.24-0.79 eV more stable than the corresponding Aun complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.
AB - We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a α-Al2O3(0001) model surface, partially covered by μ1 and μ3 hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface μ1-OH group and are 0.24-0.79 eV more stable than the corresponding Aun complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.
UR - http://www.scopus.com/inward/record.url?scp=77955306456&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.06.004
DO - 10.1016/j.cplett.2010.06.004
M3 - Article
AN - SCOPUS:77955306456
SN - 0009-2614
VL - 494
SP - 243
EP - 248
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -