Modified genetic algorithms to model cluster structures in medium-size silicon clusters

摘要: This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium size silicon clusters. In this work GA uses semiempirical energy function find best cluster structures, which are further optimized density-functional theory. For small clusters our agree well with previously reported but larger ones different appear. is case Si 36 where we report structure, significant lower than those found limited approaches on common structural motifs. demonstrates need global optimization schemes when searching medium-size DOI: 10.1103/PhysRevA.69.053202 PACS number(s): 36.40.2c I. INTRODUCTION The study structure and physical properties atomic molecular an extremely active area research due their importance, both in fundamental science applied technology [1]. Existing experimental methods determination seldom can obtain directly. Therefore calculation, theoretical comparison values optical properties, most way information While prediction number atoms understood, (10‐ 100 atoms) much less developed spite critical importance understanding transition from microscopic macroscopic behavior nanomaterials possible technological applications.