TY - JOUR
T1 - First principles study of photoelectron spectra of cun- clusters
AU - Massobrio, Carlo
AU - Pasquarello, Alfredo
AU - Car, Roberto
PY - 1995
Y1 - 1995
N2 - We have determined equilibrium geometries and electronic properties of neutral and anionic Cun (n=2,9) clusters by means of first principles calculations in which s and d electrons are treated on equal footing. We find that the calculated electronic density of states is inadequate to interpret photoelectron spectra of Cun- clusters. We obtain good agreement between calculated excitation energies and experimental spectra when we include final states effects.
AB - We have determined equilibrium geometries and electronic properties of neutral and anionic Cun (n=2,9) clusters by means of first principles calculations in which s and d electrons are treated on equal footing. We find that the calculated electronic density of states is inadequate to interpret photoelectron spectra of Cun- clusters. We obtain good agreement between calculated excitation energies and experimental spectra when we include final states effects.
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U2 - 10.1103/PhysRevLett.75.2104
DO - 10.1103/PhysRevLett.75.2104
M3 - Article
C2 - 10059215
AN - SCOPUS:0346371241
SN - 0031-9007
VL - 75
SP - 2104
EP - 2107
JO - Physical review letters
JF - Physical review letters
IS - 11
ER -