Adsorption of Complex Silver Cyanides on Ag(111).
Quantum Chemical Consideration

N. A. Rogozhnikovz

Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences,
ul. Kutateladze 18, Novosibirsk, 630128 Russia

Received December 26, 2014

Abstract—The interaction of AgCN molecules and frame0 frame1 frame2 ions with the silver surface
is studied based on the cluster model of the metal surface by quantum chemistry methods. The geometrical and
energy parameters of the interaction of these species with the metal surface are assessed. As regards the strength
of their chemical bond with the surface, these compounds form the following series: frame3 < frame4 <
AgCN < frame5 The surface activity of silver-containing species is compared with regard to the solvent
effect. It is found that frame6 and frame7 anions exhibit close adsorbabilities on silver. Molecules AgCN
are not accumulated on the surface because of their very low content in solution. The adsorption of frame8
is hindered due to a considerable value of degradation energy of this three-charged ion. In the adsorbed state,
the ions frame9 and frame10 represent stable compounds displaying no surface dissociation to yield com-
pounds with the smaller coordination numbers.

Keywords: quantum chemistry, surface, adsorption, silver, complex, cyanide ion

DOI: 10.1134/S1023193516010080


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