Theoretical study of the isomerism of stepwise-dydrogenated aluminum clusters Al13H2n- (n = 0-6) with the centered icosahedral Al13 framework Article

Charkin, OP, Klimenko, NM, Charkin, DO et al. (2005). Theoretical study of the isomerism of stepwise-dydrogenated aluminum clusters Al13H2n- (n = 0-6) with the centered icosahedral Al13 framework . RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 50(1), 50-60.

cited authors

  • Charkin, OP; Klimenko, NM; Charkin, DO; Mebel, AM; Schleyer, PVR

authors

abstract

  • Ab initio calculations of the structure, energy, vibrational, and magnetic characteristics of stepwise-hydrogenated aluminum clusters A13H 2n (n = 0-6) were performed within the B3LYP approximation of the density functional theory using 6-31G * and 6-311+G * basis sets. Trends in the behavior of these properties on varying n were revealed. Copyright © 2005 by Pleiades Publishing, Inc.

publication date

  • January 1, 2005

published in

start page

  • 50

end page

  • 60

volume

  • 50

issue

  • 1