| Titre : | Structure électronique des clusters mixtes des groupes IIIA, IVA et VA |
| Auteurs : | Farida Hakkar, Auteur ; B. Zouchoune, Directeur de thèse |
| Type de document : | Thése doctorat |
| Editeur : | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider, 2022 |
| Format : | 1 vol. (111 p.) / couv. ill. en coul / 30 cm |
| Langues: | Français |
| Langues originales: | Français |
| Mots-clés: | Mixed clusters, DFT, Bond Energy, Bonding, Ionization potentia |
| Résumé : |
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 ( |
| Sommaire : |
Acknowledgements Table of Contents……………………………………………………………………. i List of acronyms…………………………………………………………………… iv List of Schemes……………………………………………………………………… v List of Figures………………………………………………………………………... vi List of Tables………………………………………………………………………… ix General Introduction……………………………………………………………… 1 Bibliography…………………………………………………………………………. 3 CHAPTER I Introduction to Density Functional Theory I. The Schrödinger equation………………………………………………………. 5 II. The Born-Oppenheimer Approximation……………………………………… 5 III. The density functional theory……………………………………………….. 6 III.1. Hohenberg and Kohn theorems…………………………………………… 6 III.1.1.First Theorem…………………………………………………………….. 6 III.1.2. Second Theorem………………………………………………………….. 7 III.2 . Kohn - Sham Equation……………………………………………………. 7 III.3. The exchange-correlation functional………………………………………. 9 III.3.1. The local density approximation (LDA)………………………………… 10 III.3.2. The generalized gradient approximation (GGA)………………………… 11 III.3.3. Meta-GGA Functionals…………………………………………………… 12 III.3.4. Hybrid Functionals………………………………………………………... 12 Bibliography……………………………………………………………………… 14Table of Contents ii CHAPTER II Structural stabilities and electronic properties of gallium-indium clusters I.Introduction……………………………………………………………………. 18 I.1.Gallium Clusters………………………………………………………………. 18 I.2. Indium Clusters……………………………………………………………….. 18 I.3. Gallium-Indium Clusters……………………………………………………… 19 II.Results and discussion…………………………………………………………. 20 II.1.Geometries and stability of isomers ………………………………………… 20 II.1.1. Four vertex GamIn4-m (m II.1.2. Six vertex GamIn6-m (m II.1.3. Eight GamIn8-m (m II.2.The substitution effects of the Ga8 an In8…………………………………… 30 II.3. Bonding energy per atom…………………………………………………… 32 II.4. HOMO-LUMO energy gaps………………………………………………... 34 II.5. Ionization potential and electron affinity………………………………….. 34 II.6. Chemical hardness………………………………………………………….. 37 III.Conclusions……………………………………………………………………. 39 Bibliography……………………………………………………………………… 40 CHAPTER III Structure and Bonding Nature of nH2 (n = 1-6) interact on Al3N Cluster I.Introduction……………………………………………………………….. 45 II.Results and discussion………………………………………………………… 45 II.1.Optimized geometry and electronic structure of Al3N……………………….. 45 II.2.Interaction between H2 molecules and Al3N…………………………………. 46 II.2.1.Al3N-H2 complex………………………………………………………….. 47Table of Contents iii II.2.2.Al3N-nH2 (n = 2-6) complex………………………………………………. 49 II.3.Molecular Orbital Analysis…………………………………………………... 53 II.4.Vibrational frequencies………………………………………………………. 58 II.5.Charge Analysis……………………………………………………………… 59 II.6.Energy decomposition………………………………………………………. 62 III.Conclusion……………………………………………………………………. 64 Bibliography………………………………………………………………………… 65 CHAPTER IV Bonding and electronic structures in Nickel alkyne complexes I-Introduction……………………………………………………………………… 71 I.1. Acetylene ligand………………………………………………………………… 73 I.2.Metal - alkyne bonding………………………………………………………… 73 I.3. Tert-butyl isocyanide ligand…………………………………………………….. 75 I.4. carbon monoxide ligand………………………………………………………… 75 II. Results and Discussion…………………………………………………………… 76 II.1. Structural study…………………………………………………………………. 76 II.2. Molecular Orbital Analysis…………………………………………………….. 79 II.3. Bonding Analysis……………………………………………………………...... 84 II.4. Energy decomposition analysis………………………………………………… 86 III. Conclusion……………………………………………………………………….. 89 Bibliography…………………………………………………………………………. 90 General Conclusions and perspectives………………………………………… 95 Annexe……………………………………………………………………………… 99 Abstract…………………………………………………………………………….. 113 |
| Type de document : | Thése doctorat |
| En ligne : | http://thesis.univ-biskra.dz/5673/1/th%C3%A8se%20doctorat%20en%20science%20option%20chimie%20th%C3%A9orique%20de%20Hakkar%20Farida%20%2019-01-2022.pdf |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| TCH/92 | Théses de doctorat | bibliothèque sciences exactes | Consultable |
