title: Structural evolution and electronic properties of medium-sized gallium clusters from ab initio genetic algorithm search.
abstract: Using genetic algorithm incorporated with density functional theory, we have explored the size evolution of structural and electronic properties of neutral gallium clusters of 20-40 atoms in terms of their ground state structures, binding energies, second differences of energy, HOMO-LUMO gaps, distributions of bond length and bond angle, and electron density of states. In the size range studied, the Ga(n) clusters exhibit several growth patterns, and the core-shell structures become dominant from Ga31. With high point group symmetries, Ga23 and Ga36 show particularly high stability and Ga36 owns a large HOMO-LUMO gap. The atomic structures and electronic states of Ga(n) clusters significantly differ from the a solid but resemble beta solid and liquid to certain extent.
authors.affiliation: College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China.
authors.forename: Linwei
authors.initials: L
authors.lastname: Sai
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Xiaoming
authors.initials: X
authors.lastname: Huang
authors.forename: Jun
authors.initials: J
authors.lastname: Wang
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D004553:Electric Conductivity; D005708:Gallium / Q000737:chemistry*; D008956:Models, Chemical; D008957:Models, Genetic; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
chemical_list: D005708:Gallium