The Study of Silver Nanoparticles in Basis of Slater Functions

One of the variant of the molecular orbitals method - the semi-empirical Wolfsberg – Helmholz method was used in order to investigate the properties of the silver nanoparticles. For construction of molecular orbitals of Ag16 are used 5s-, 5py-, 5pz-, and 5px- valence Slater atomic orbitals of silver atoms. The analytic expression of the basis Slater functions was defined. The orbital energies, ionization potential, the total electronic energy and effective charge of atoms of silver nanoparticles were calculated by solution of equations of molecular orbitals method. The results indicate that the Ag16 nanoparticles are soft, electrophile and stabile semi-conductive material.