Transitions from Stable to Metastable States in the Cr2On and Cr2On- Series, n = 1-14.

Abstract

The geometrical and electronic structures of the Cr2On and Cr2On- 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 of O and O2 are computed for both series along with electron… (More)
DOI: 10.1021/acs.jpca.6b11036

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