Electronic and geometrical structure of Mn13 anions, cations, and neutrals.
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.
Gutsev
G L
GL
Department of Physics, Florida A&M University, Tallahassee, Florida 32307, USA. gennady.gutsev@famu.edu
Mochena
M D
MD
Bauschlicher
Charles W
CW
Zheng
W-J
WJ
Thomas
O C
OC
Bowen
Kit H
KH