TY - JOUR
T1 - Electronic structure and binding energies of aluminum clusters
AU - Cheng, H. P.
AU - Berry, R. S.
AU - Whetten, R. L.
PY - 1991
Y1 - 1991
N2 - Electronic structures and binding energies of Al13, Al43, and Al55 clusters with Ih and fcc (Oh) symmetries are calculated by density-functional theory (DFT) with a spin-unrestricted local-density-approximation discrete-variational- method X scheme. The Ih structure is found to be much more stable than fcc for Al13. For Al55, the total binding energy of the fcc cuboctrahedron is about 0.5 eV lower than the Ih, which implies a transition from a polyhedral to a lattice-based structure with cluster size. The ionization energies, electron affinities, and energy spectra and densities of states are also calculated for selected sizes and geometries. The ionization potentials and electron affinities agree with experimental data very well. The crystal-field splitting is estimated by correlating energy levels with those from jellium-model calculations of Chou and Cohen and explains the anomalies of the experimental ionization-potential curve successfully.
AB - Electronic structures and binding energies of Al13, Al43, and Al55 clusters with Ih and fcc (Oh) symmetries are calculated by density-functional theory (DFT) with a spin-unrestricted local-density-approximation discrete-variational- method X scheme. The Ih structure is found to be much more stable than fcc for Al13. For Al55, the total binding energy of the fcc cuboctrahedron is about 0.5 eV lower than the Ih, which implies a transition from a polyhedral to a lattice-based structure with cluster size. The ionization energies, electron affinities, and energy spectra and densities of states are also calculated for selected sizes and geometries. The ionization potentials and electron affinities agree with experimental data very well. The crystal-field splitting is estimated by correlating energy levels with those from jellium-model calculations of Chou and Cohen and explains the anomalies of the experimental ionization-potential curve successfully.
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U2 - 10.1103/PhysRevB.43.10647
DO - 10.1103/PhysRevB.43.10647
M3 - Article
AN - SCOPUS:0001677540
SN - 0163-1829
VL - 43
SP - 10647
EP - 10653
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
IS - 13
ER -