Compute And Study Mg_n(n=2-8), Mg_nLa(n=2-6) And Mg_nTi(n=2-6) Clusters By The First-principles Theory

Metal clusters,or more precisely, atomic clustersof elements that are metals in bulk quantities,form an area of special interest.Apart from the direct relevance to many technologies,they exhibit a host of novel features and phenomena not found in chusters of other elements.One of these is the change in the nature of bonding as a function of the cluster size.In fact,small atomic clusters of metallic elements may altogether lack characteristics usually associated with the metallic state.These characteristics then grow in as the clusters grow in size.Is the transition to metallicity monotonic ro not?What is the typical size or size-range at which it takes place?The Phenomenon is complex and multifaceted because different properties evolve differently with size.Therefore,the apparent onset and manifestations of the transition may depend on the property studied.Magnesium is especially appropriate for the investigation of the size-diduced transition to metallicity.Whereas the diatomic molecule of magnesium clusters of larger sizes exhibit strong bonding.This paper studied Mg_n(n=2-8), Mg_nLa(n=2-6) and Mg_nTi(n=2-6) clusters, computed and optimized the geometric structures of these clusters.Meanwhile we computed the energy, the bing energy of every atom, average bond and the gap of HOMO and LUMO, then we analysed the stability, the capability of getting or losting electrons and the translation to the metallic state.Finally we compared Mg_n(n=2-8) with Mg_nLa(n=2-6) and Mg_nTi(n=2-6) clusters,got some conclutions.The results indicate that there aren't obvious changes of the structures of Mg clusters as adding La or Ti atoms jito them,but it will cause notable changes of the stability and capability of getting or losting electrons.We hope our work will help to study Mg clusters and their mixed clusters by supporting some theoretic suggestions.