First principles study of the carbon-(silicon-) doped La_(13) clusters

摘要

The structural stability and physical properties have been studied for carbon-(silicon-) doped La_(13) clusters using DMOL method based on density-functional theory. Doped La_(13) clusters prefer to be icosahedron. Substitutional doping with a carbon or silicon impurity makes some clusters closed electronic shell, especially in icosahedral isomers. Substitutional doping of icosahedral La_(13) clusters is found to be favorable at surface sites of clusters, especially for Si-doped La_(13) cluster, which is very likely to be formed during the doping process. In addition, the structural distortions due to the doping are discussed.