JYH PIN CHOUChen, H.Y.T.H.Y.T.ChenHsing, C.R.C.R.HsingChang, C.M.C.M.ChangCheng, C.C.ChengWei, C.M.C.M.Wei2024-09-182024-09-182009https://www.scopus.com/record/display.uri?eid=2-s2.0-72849123929&origin=resultslisthttps://scholars.lib.ntu.edu.tw/handle/123456789/721324In this study, the 13-atom cluster structures of alkaline metals, alkaline-earth metals, boron group metals, carbon group metals, and 3d, 4d, and 5d transition metals in the periodic table are investigated by density functional theory with three kinds of exchange-correlation (XC) functionals: (i) local-density approximation (LDA); (ii) generalized gradient approximation (GGA) with Perdew-Wang 91; and (iii) generalized gradient approximation with Perdew-Burke-Ernzerhof. The dependence on pseudopotentials (PPs) with and without semicore electrons is also examined. The relative energies of five selected high-symmetry three-dimensional and four low-symmetry layer-type isomers for each element of interest are calculated and studied. Among the 44 metallic 13-atom clusters, our results show that the two GGA XC functionals have a great consistency; LDA and GGA results also reveal a great consistency, apart from the Cr, Mn, Fe, Co, Ni, and Rh 13-atom clusters, for which the results show a significant difference. Meanwhile, for most of the elements, the calculations with and without semicore PPs also produce consistent results, except for Cr, Mo, and V, which require a careful treatment of semicore states in the PPs. © 2009 The American Physical Society.journal article10.1103/PhysRevB.80.1654122-s2.0-72849123929