Global geometry optimization of silicon clusters described by three empirical potentials

摘要: The “basic-hopping” global optimization technique developed by Wales and Doye is employed to study the minima of silicon clusters Sin(3⩽n⩽30) with three empirical potentials: Stillinger–Weber (SW), modified (MSW), Gong potentials. For small-sized SW (3⩽n⩽15), it found that obtained based on basin-hopping method are identical those reported using genetic algorithm [Iwamatsu, J. Chem. Phys. 112, 10976 (2000)], as well molecular dynamics steepest-descent quench (SDQ) [Feuston, Kalia, Vashishta, Rev. B 37, 6297 (1988)]. However, for mid-sized (16⩽n⩽20), differ from SDQ method, e.g., appearance endohedral atom fivefold coordination starting at n=17, opposed n=19. larger (20⩽n⩽30), “bulklike” tetrahedral starts n=...