DFT-Based Studies on Atomic Clusters

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DFT-Based Studies On Atomic Clusters
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Contents
Foreword
Preface
1. Atomic Clusters: An Introduction
	1.1. INTRODUCTION
	1.2. CLUSTERS, MOLECULES AND NANOPARTICLES
		1.2.1. Types of Clusters
			1.2.1.1. Metallic Clusters
			1.2.1.2. Covalent Clusters
			1.2.1.3. Ionic Clusters
		1.2.2. Properties of Clusters
			1.2.2.1. Size Effect and Surface Phenomena
			1.2.2.2. Variation in Properties with Size
	1.3. WHY STUDY CLUSTERS?
	1.4. HOW TO STUDY CLUSTERS?
		1.4.1. Experimental Methods
		1.4.2. Challenges in Experimental Studies
	1.5. THEORETICAL METHODS
		1.5.1. Ab initio Methods
		1.5.2. Semi-empirical Methods
		1.5.3. Molecular Mechanics Methods
		1.5.4. Density Functional Theory
	1.6. DFT FOR ATOMIC CLUSTERS
		1.6.1. Accuracy of the DFT Method
		1.6.2. How to Choose the DFT Method
		1.6.3. How to Perform a DFT Study
			1.6.3.1. Structure
			1.6.3.2. Stability
			1.6.3.3. Property
	SUMMARY
	REFERENCES
2. Structural Optimization of Atomic Clusters
	2.1. INTRODUCTION
	2.2. GRADIENT-BASED ALGORITHMS
		2.2.1. Newton−Raphson Method
		2.2.2. Steepest Descent/Ascent Method
		2.2.3. Newton’s Method
		2.2.4. Berny Algorithm
	2.3. GRADIENT-FREE ALGORITHMS
		2.3.1. Genetic Algorithm
		2.3.2. Particle Swarm Algorithm
		2.3.3. Artificial bee Colony Algorithm
		2.3.4. Firefly Algorithm
		2.3.5. Simulated Annealing Algorithm
		2.3.6. Basin Hopping Algorithm
		2.3.7. Neural Network-based Algorithms
		2.3.8. Other Gradient-free Algorithms
	SUMMARY
	REFERENCES
3. Adsorption of CO2 on Transition Metal-Doped Cu Clusters: A DFT Study
	3.1. INTRODUCTION
	3.2. COMPUTATIONAL DETAILS
	3.3. RESULTS AND DISCUSSION
	SUMMARY
	FUNDING INFORMATION
	REFERENCES
4. DFT Studies on Intermediates for Sizeable Endohedral Metallofullerenes
	4.1. INTRODUCTION
	4.2. COMPUTATIONAL DETAILS
	4.3. RESULTS AND DISCUSSION
	SUMMARY
	FUNDING INFORMATION
	REFERENCES
5. DFT Studies on Nucleic Acid Base (NAB)−M2/M22+ Complexes
	5.1. INTRODUCTION
	5.2. COMPUTATIONAL METHOD
	5.3. RESULTS
	SUMMARY
	FUNDING INFORMATION
	REFERENCES
6. Molecular Clusters and Hydrogen Storage by Clusters of Alkaline Earth Metal Oxides
	6.1. INTRODUCTION
	6.2. ALKALINE EARTH METAL OXIDE CLUSTERS AND HYDROGEN STORAGE
		6.2.1. Methodology
		6.2.2. (BeO)N Clusters
		6.2.3. (MgO)N Clusters
		6.2.4. (CaO)N Clusters
	SUMMARY
	REFERENCES
7. Atomic Clusters: Conclusions, Prospects and Perspectives
	7.1. INTRODUCTION
	7.2. FUTURE PERSPECTIVES
	SUMMARY
	REFERENCES
Subject Index
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