Journal of Siberian Federal University. Chemistry / Quantum Chemical Calculations of Structure and Nucleation Energy for Gold Nanosized Clusters on Surface α-Al2O3(0001)

Full text (.pdf)
Issue
Journal of Siberian Federal University. Chemistry. 2008 1 (1)
Authors
Shulimovich, Tatyana V.; Nasluzova, Olga I.; Shor, Alexey M.; Nasluzov, Vladimir A.; Rubailo, Anatoly I.
Contact information
Tatyana V. Shulimovich, Vladimir A. Nasluzov, Anatoly I. Rubailo: Institute of Chemistry and Chemical Technology SB RAS,42 K. Marx st., Krasnoyarsk, 660049, Russia, e-mail: ; Olga I. Nasluzova: Siberian State Technological University,82 Mira st., Krasnoyarsk, 660049, Russia; Vladimir A. Nasluzov, Anatoly I. Rubailo: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041, Russia
Keywords
α-Al2O3; gold catalysts; α-Al2O3
Abstract

For research of an initial stage of nucleation of gold on alumina surfaces embedded cluster models of adsorption complexes α-Al2O3 (0001)/Aun, n=1,6 have been calculated with gradient corrected density functional method. For the account of relativistic effects the scalar-relativistic scheme with projectors of Douglas-Kroll-Hess approach have been used. According to calculational data, in equilibrium structures of complexes α-Al2O3 (0001)/Aun adsorbtion energy is in the range of about 0.5 - 1.6 eV. In complexes Au-Au3 the structure of the adsorbed particles does not prevent effective substrate-adsorbate interaction and adsorption energy is proportional to number of d-metal atoms. Adsorption of Au4-Au6 is hindered and it accompanied by deformation of characteristic for a gas phase flat structures of gold particles.

Pages
71-79
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/702