Open AccessThe study of Silver Nanoparticles in basis of Slater functions
Author(s) -
Tawfik Mahmood Mohammed Ali
Publication year - 2020
Publication title -
mağallaẗ ğāmi'aẗ 'adan li-l-'ulūm al-ṭabīyyaẗ wa-al-taṭbīqiyyaẗ
Language(s) - English
Resource type - Journals
eISSN - 2788-9327
pISSN - 1606-8947
DOI - 10.47372/uajnas.2020.n1.a25
Subject(s) - slater type orbital , molecular orbital , linear combination of atomic orbitals , valence bond theory , atomic orbital , valence (chemistry) , molecular orbital theory , sto ng basis sets , basis set , molecular orbital diagram , atomic physics , electronic structure , chemistry , ionization energy , computational chemistry , molecular physics , ionization , molecule , physics , density functional theory , quantum mechanics , electron , ion , organic chemistry
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.