Structure and Properties of Semiconductor Microclusters Ga_nP_n(n=1-4): A First Principle Study

摘要

The possible geometrical structures and relative stabilities of semiconductor microclusters Ga-%n%P-%n（n%=14） were studied by virtue of density functional calculations with generalized gradient approximation（B3LYP）. For the most stable isomers of Ga-%n%P-%n（n%=14） clusters, the electronic structure, vibrational properties, dipole moment, polarizability and ionization potential were analyzed by means of HF, MP2, CISD and B3LYP methods with different basis sets.