First principles study of the stability and electronic structure of the icosahedral La_(13),La~(-1)_(13),and La~(+1)_(13) clusters

摘要

The structural stability and electronic-structure of icosahedral La_(13),La~(-1)_(13),and La~(+1)_(13) clusters have been studied by DMOL cluster method based on density-functional theory.The ground state of all-electron with relativity results is shown to be a distorted D_(2h) icosahedron by the Jahn-Teller effect.However,the binding energies of D_(3d) and D_(5d) are very close to that of the D_(2h) structure for La_(13),La~(-1)_(13),and La~(+1)_(13) clusters.The effective core potential results show that the true ground state is D_(5d) structure.The clusters have small magnetic moments and the symmetry of cluster is an important factor in determining the magnetic moments of the clusters.The effects of interatomic spacing and coordination on atomic magnetic moment are discussed.Further,5d electrons dominate the hybrid orbitals below the Fermi level in the neutral cluster and contribute the main spin of clusters.