Structure électronique des clusters mixtes des groupes IIIA, IVA et VA

Hakkar, Farida (2022) Structure électronique des clusters mixtes des groupes IIIA, IVA et VA. Doctoral thesis, Université de mohamed kheider biskra.

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Abstract

In this thesis, we have investigated the electronic and structural properties of variety of mixed clusters GamInn-m , Al3N-nH2 and NiL2(RC≡CR). The calculations were carried out using DFT method with B3LYP, BP86-D, PW91 and BP86 functionals. Bonding energies, HOMO-LUMO gap, ionization potential (IP), electron affinity (EA) and chemical hardness (

Item Type: Thesis (Doctoral)
Uncontrolled Keywords: Mixed clusters, DFT, Bond Energy, Bonding, Ionization potentia
Subjects: Q Science > QD Chemistry
Depositing User: BFSE
Date Deposited: 12 Apr 2022 07:46
Last Modified: 12 Apr 2022 07:46
URI: http://thesis.univ-biskra.dz/id/eprint/5673

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