A density-functional study of the vertical ionization potentials of the cluster Mn13.
Using the density-functional method SIESTA, nonlocal norm-conserving pseudopotentials and the generalized gradient approximation to exchange and correlation, we show that the two ionization energies of the photoionization spectrum of Mn(13) can be attributed to the presence of the ground state and an excited spin isomer of this species.
Longo
R C
RC
Carrete
J
J
Gallego
L J
LJ