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The Study of Gold Nanoparticles in basis of Slater Functions |
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PP: 35-41 |
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Author(s) |
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Pashaev Faig Geydar,
Gasanov Arzuman Gardashchan,
Ali Tawfik Mahmood,
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Abstract |
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| The electronic structure of the gold nanoparticles were investigated by semi-empirical Wolfsberg –
Helmholz method. This is a variant of the molecular orbitals method. Molecular orbitals are represented as a linear
combination of valence atomic orbitals of the atoms of the nanoparticle. As the atomic orbitals used 6s-, 6py-, 6pz- and
6px- Slater atomic orbitals of gold 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 own computer program.
The orbital energies, potential ionization, the total electronic energy and effective charge of atoms of gold nanoparticles
were calculated. The results indicate that the gold nanoparticles are soft, electrophile and conductive material. |
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