Transitions from Stable to Metastable States in the Cr2O n and Cr2O n – Series, n = 1–14

The geometrical and electronic structures of the Cr2O n and Cr2O n – clusters are computed using density functional theory with a generalized gradient approximation in the range of 1 ≤ n ≤ 14. Local total spin magnetic moments, polarizabilities, binding energies per atom, and energies of abstraction...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (4), p.845-854
Hauptverfasser:	Gutsev, G. L, Bozhenko, K. V, Gutsev, L. G, Utenyshev, A. N, Aldoshin, S. M
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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