Determination of ground state structures of selected medium-sized clusters via first-principles global search

Due to the existence of numerous local isomers on the potential energy surface, determining the most stable structures of medium-sized clusters is one of the most challenging tasks in cluster physics. Recent years, we have explored the potential energy surface of medium-sized clusters using first-principles calculations combined with global search methods like genetic algorithm and simulate annealing. The examples on a few selected examples such as B$_{80}$/B$_{101}$, Na$_{1-3}$Si$_{1-11}$, and (WO$_{3})_{2-12}$ clusters will be briefly illustrated. The size-dependent electronic properties of these clusters will also be discussed and compared with available experimental data.