Abstract
The structural properties of small XN with 6 ≤ N ≤ 55 (X: Ag, Cd, Co, Cu, Ir, Ni, Pd, Pt,
Rh, Ti, Zn and Zr) clusters were studied using Genetic Algorithm. Cohesion of the clusters was
modeled by Gupta potential, which contains many-body atomic interactions. The global minimum
energies, mean bond lengths and differences between first and second energy were calculated, and
these quantities were plotted as a function of cluster size and were compared with each other. The
results were evaluated with the bulk properties of metals that are melting temperatures, atomic
radiuses. Geometrical magic number clusters were obtained and were investigated. Finally, our
preliminary analysis showed that one can easily optimize the classical structures with high level of
accuracy considering the well stablished classical Gupta potential. These results can be at least for
small clusters used as initial guess to deal with more efficient and precise calculations based on
quantum mechanics.
Details
| Other ID | JA62ME57CK |
|---|---|
| Journal Section | Articles |
| Authors | |
| Publication Date | August 1, 2016 |
| Submission Date | August 1, 2016 |
| Published in Issue | Year 2016 Volume: 12 Issue: 2 |