title: Electronic and geometrical structure of Mn13 anions, cations, and neutrals.
abstract: We have computed the electronic and geometrical structures of thirteen atom manganese clusters in all three charge states, Mn(13) (-), Mn(13) (+), and Mn(13) by using density functional theory with the generalized gradient approximation. Our results for Mn(13) (-) are compared with our anion photoelectron spectrum of Mn(13) (-), published in this paper. Our results for Mn(13) (+) are compared with the previously published photoionization results of Knickelbein [J. Chem. Phys. 106, 9810 (1997)]. There is a good agreement between theoretical and experimental values of ionization and electron attachment energies.
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.forename: M D
authors.initials: MD
authors.lastname: Mochena
authors.forename: Charles W
authors.initials: CW
authors.lastname: Bauschlicher
authors.forename: W-J
authors.initials: WJ
authors.lastname: Zheng
authors.forename: O C
authors.initials: OC
authors.lastname: Thomas
authors.forename: Kit H
authors.initials: KH
authors.lastname: Bowen