TY - JOUR
T1 - First-principles local-orbital density-functional study of Al clusters
AU - Yang, Sang H.
AU - Drabold, David A.
AU - Adams, James B.
AU - Sachdev, Amit
PY - 1993/1/1
Y1 - 1993/1/1
N2 - We report ab initio molecular-dynamics simulations of small aluminum clusters, Aln of n=2-6 and 12, 13, 55, and 147, using the density-functional, local-orbital method of Sankey. Equilibrium structures and total energies were calculated and compared with experiment and the predictions of other calculations. The minimum energy structure of Al13 and Al55 are found to be distorted icosahedrons, whereas that of Al147 appears to be a slightly distorted cubo-octahedron. The vibrational density of states was calculated for most of these clusters. We also performed embedded-atom method calculations for Al13, Al55, and Al147 and compared these calculations to the ab initio calculations.
AB - We report ab initio molecular-dynamics simulations of small aluminum clusters, Aln of n=2-6 and 12, 13, 55, and 147, using the density-functional, local-orbital method of Sankey. Equilibrium structures and total energies were calculated and compared with experiment and the predictions of other calculations. The minimum energy structure of Al13 and Al55 are found to be distorted icosahedrons, whereas that of Al147 appears to be a slightly distorted cubo-octahedron. The vibrational density of states was calculated for most of these clusters. We also performed embedded-atom method calculations for Al13, Al55, and Al147 and compared these calculations to the ab initio calculations.
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U2 - 10.1103/PhysRevB.47.1567
DO - 10.1103/PhysRevB.47.1567
M3 - Article
AN - SCOPUS:0000921760
VL - 47
SP - 1567
EP - 1576
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 3
ER -