Ab Initio Density-Functional Studies of 13-Atom Cu and Ag Clusters
Physics and Astronomy
Mathematics and Natural Sciences
The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ab initio molecular-dynamics (AIMD) based on density-functional theory (DFT). An ensemble of low-energy configurations, collected along the AIMD trajectory and optimized to nearest local minimum-energy configurations, were studied. An analysis of the results suggests the existence of low-symmetric bilayer structures as strong candidates for the putative ground-state structure of Cu13 and Ag13 clusters. These bilayer structures are markedly different from a buckled bi-planar (BBP) configuration and energetically favorable, by about 0.4–0.5 eV, than the latter proposed earlier by others. Our study reveals that the structure of the resulting putative global-minimum configuration is essentially independent of the nature of basis functions (i.e., plane waves vs. pseudoatomic orbitals) employed in the calculations, for a given exchange-correlation functional. The structural configurations obtained from plane-wave-based DFT calculations show a noticeably tighter or dense first-shell of Cu and Ag atoms. A comparison of our results with recent full-potential DFT simulations is presented.
Journal of Physics: Conference Series
Limbu, D. K.,
Madueke, M. U.,
(2018). Ab Initio Density-Functional Studies of 13-Atom Cu and Ag Clusters. Journal of Physics: Conference Series, 1252, 1-5.
Available at: https://aquila.usm.edu/fac_pubs/17231