title: A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)nclusters.
abstract: Geometrical and electronic structures of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)nare computed using density functional theory with the generalized gradient approximation in the range of 1 ≤ n ≤ 10. It is found that the cluster geometries are similar in the (FeO)nand (CoO)nseries but noticeably different in the (NiO)nseries for several values of n. All of the lowest total energy states are found to possess relatively small spin multiplicities and are either antiferromagnetic or ferrimagnetic except for the states of (NiO)3, (NiO)4, (NiO)9, and (NiO)10, which are ferromagnetic. The computed polarizabilities per atom undergo a steep decrease when compared to the atomic values of the MO monomers (M = Fe, Co, and Ni). Surprisingly, the polarizability does not strongly depend on either M or n in all the considered series when n varies from 3 to 10. The binding energies per atom are the largest in the (FeO)nseries, followed by the binding energies of (CoO)nand (NiO)n.
authors.affiliation: Department of Physics, Florida A&M University, Tallahassee, Florida 32307, USA. gennady.gutsev@famu.edu.
authors.forename: G L
authors.initials: GL
authors.lastname: Gutsev
authors.affiliation: Department of Physics, Florida A&M University, Tallahassee, Florida 32307, USA. gennady.gutsev@famu.edu.
authors.forename: K G
authors.initials: KG
authors.lastname: Belay
authors.affiliation: Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka 142432, Moscow Region, Russia and Department of Physical and Colloid Chemistry, Peoples' Friendship University of Russia, Moscow 117198, Russia.
authors.forename: K V
authors.initials: KV
authors.lastname: Bozhenko
authors.affiliation: Department of Chemistry and Biochemistry, Florida State University, Tallahassee, 32306, USA.
authors.forename: L G
authors.initials: LG
authors.lastname: Gutsev
authors.affiliation: College of Engineering & Science, Louisiana Tech University, Ruston, LA 71272, USA.
authors.forename: B R
authors.initials: BR
authors.lastname: Ramachandran