Abstract
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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1567-1576 |
| Number of pages | 10 |
| Journal | Physical Review B |
| Volume | 47 |
| Issue number | 3 |
| DOIs | |
| State | Published - 1993 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
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First-principles local-orbital density-functional study of Al clusters. / Yang, Sang H.; Drabold, David A.; Adams, James; Sachdev, Amit.
In: Physical Review B, Vol. 47, No. 3, 1993, p. 1567-1576.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles local-orbital density-functional study of Al clusters
AU - Yang, Sang H.
AU - Drabold, David A.
AU - Adams, James
AU - Sachdev, Amit
PY - 1993
Y1 - 1993
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.
UR - http://www.scopus.com/inward/record.url?scp=0000921760&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000921760&partnerID=8YFLogxK
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-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 3
ER -