The study of silver nanoparticles in basis of slater functions

Abstract EN

The electronic structure of the silver nanoparticles were investigated by semi-empirical Wolfsberg - Helmholz method.

It is avariant of the molecular orbitals method.

Molecular orbitals are represented as a linear combination of valence atomic orbitals of the atoms of the nanoparticle.

The atomic orbitals used 5s-, 5py-, 5pz- and 5px- Slateratomic orbitals of silver atoms.

The exponential parameters of Slater functions were calculated and defined the analytic expression of the basis functions.

The numerical values of the unknown coefficients of the linear combination are found by solution of equations of molecular orbitals method.

Calculations were carried out with computer program.

The orbital energies, potential ionization, total electronic energy and the effective charge of atoms of silver nanoparticles were also calculated.

The results indicate that the silver nanoparticles are tough, electrophile and stable dielectric material.