Lowest energy structures of small Lin (n = 5-8) atomic clusters: An ab-initio random structure searching approach

Abstract

We employed the simple but elegant technique ab-initio random structure searching (AIRSS) in finding the lowest energy structures, as well as some higher energy ones, of small Li_n (n = 5-8) atomic clusters. Initial Li_n cluster configurations were generated at random following certain structural constraints, and were optimized quantum-mechanically via density functional theory calculations. Our results show that AIRSS were able to find the most stable structures for all the considered Li cluster cases, in exact agreement with previous works. Furthermore, the calculated bond lengths and cluster cohesive energies are consistent with the literature. Our work demonstrates the applicability of AIRSS in the assessment of lowest and interesting higher energy structures of small Li clusters, and could also be of use in the comprehensive analysis of stable structures for large atomic clusters.