First-Principle vs. Experimental Design of Nanomaterials

Omar Mounkachi
Mohammed V University, Faculty of Sciences, Rabat, Morocco

Abdelilah Benyoussef
Université Mohammed V-Agdal, Rabat, Morocco

Mohamed Hamedoun
Institute for Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco

Series: Nanotechnology Science and Technology
BISAC: TEC027000

Clear

$95.00

Volume 10

Issue 1

Volume 2

Volume 3

Special issue: Resilience in breaking the cycle of children’s environmental health disparities
Edited by I Leslie Rubin, Robert J Geller, Abby Mutic, Benjamin A Gitterman, Nathan Mutic, Wayne Garfinkel, Claire D Coles, Kurt Martinuzzi, and Joav Merrick

eBook

Digitally watermarked, DRM-free.
Immediate eBook download after purchase.

Product price
Additional options total:
Order total:

Quantity:

Details

The first-principle approach is designed for the interpretation of the experimental observations and prediction of properties for new nanomaterials. The understanding of physical phenomena requires a description at the atomic scale where size and geometric organization play important roles. The major challenge is to model systems as close as possible to those developed in the laboratory. The complexity both in terms of the geometric structure and chemical composition that comprise the modeling of such systems requires an entire panel of approaches ranging from semi-empirical methods to ab initio methods. At the atomic scale, the elementary bricks of the buildings are atoms. The cohesion and dynamics of these buildings are the result of interactions between these atoms.

Two major classes of modeling techniques for these buildings can be distinguished: Electronic structure calculations and molecular simulation methods. Molecular simulation methods are limited in their application since they cannot be used to model properties that depend on the electronic structure. As part of the electronic structure calculations, the building is described by the notion of wave function. One of the fundamental tasks of quantum physics is to solve a differential equation according to the electronic, nuclear and spin coordinates via the Schrödinger equation. The resolution of this equation in analytical form is impossible, except in the case of hydrogenites. Different numerical resolution methods have been developed based on a series of simplifications and successive approximation techniques. Once solved, this equation gives the total energy of the system, the associated wave function, and the energies of the electronic states. These methods are applied at a temperature of zero and at a fixed pressure.

There are several families of methods: Semi-empirical methods, Hartree-Fock (HF) methods and density functional (DFT) methods. From the dependence of the total energy on the volume of the mesh, we can deduce the equilibrium crystalline parameters, the modulus of rigidity or the enthalpy of formation. Finally and above all, they allow, through studies of electronic structure, to identify the phenomena that govern the substitutions. In other words, thanks to the fundamental laws of quantum physics, it is possible to compute macroscopic properties from microscopic information. The interface between the first-principle and experimental design could provide a way to answer a lot of problems and open questions on the physical properties of nanomaterials. The purpose of this book is to propose some ideas to answer the most important question in the design of nanomaterials (OD,1D and 2D) for nanotechnology application, namely, nanomaterials for spintronic application, nanomaterials for solar energy technologies application, magnetic refrigeration applications, switchable materials application and nanomedicine applications.

Additionally, the author will discuss the correlation between the first-principle and experimental design to see how the properties of the yet-to-be-synthesized nanomaterials can be predicted. Based on experimental and on first-principle calculations design, the author will discuss structural, optical and magnetic properties of new nanomaterials. New physical properties will be discussed in nanomaterials recently observed, and this creates new opportunities for development and construction of a new nanomaterial for nanotechnology applications.

Preface

Chapter 1. A Nanoparticules Simulation Study of the Magnetic and Magnetocaloric Properties and the Size Effect of DyNi4Si
(E. Salmani, M. Rouchdi, O. Mounkachi, A. Endichi, H. Ez-Zahraouy, N. Hassanain, A. Mzerd and A. Benyoussef, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others)

Chapter 2. Band-Gap Engineering of SnO2 and Nature of Substrate Effect (Ge, Si and SnO2) on the Band Gap of TiO2 Ultra-Thin Films: A Promising New Nanomaterial for Solar Energy Technologies and the Photocatalytic
(E. Salmani, M. Rouchdi, A. Endichi, O. Mounkachi, H. Ez-Zahraouy, N. Hassanain, A. Mzerd and A. Benyoussef, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others)

Chapter 3. Composite Nd0.7Sr0.3MnO3: CuO Materials for Magnetic Refrigeration Applications
(L.Fkhar, K. El Maalam, E. Salmani, A. Mahmoud, F. Boschini, M. Hamedoun, A. EL Kenz, A. Benyoussef, H. Ez-Zahraouy and O. Mounkachi, Materials-Nanomaterials Center, MAScIR Foundation, B.P., Rabat, Morocco, and others)

Chapter 4. Computational Study of Intrinsic Defects on Electronic Properties of Pyrites FeS2: First-Principles Calculations
(F. Goumrhar, E.Salmani, M. Lakhal, O. Mounkachi, K. El Maalam, M. Hamedoun, L. Bahmad, and A. Benyoussef, Laboratory of Physics of High Energy, Modeling & Simulations (LPHE-MS), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B. P., Rabat, Morocco, and others)

Chapter 5. Deposition Period Effect on Physical Properties of Cu2CdSnS4 Thin Films and Influence of Mg Concentration on Physical Properties of Sprayed Mg-Doped SnO2 Thin Films: Experimental and Ab-Initio Study
(M. Rouchdi, E. Salmani, O.Mounkachi, H. Ez-Zahraouy, N. Hassanain, and A. Mzerd, Équipe des Semi-Conducteurs et Technologie Des Capteur D'environnement STCE- Centre de Recherche en Énergie- Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others)

Chapter 6. Enhancement of Superparamagnetic Properties in Sn-Doped Nanocrystlline Cobalt Ferrite
(L. Fkhar, B. Abraime, E. Salmani, K. El Maalam, M. Hamedoun, M. Ait Ali, H. Ez-Zahraouy,
A. Benyoussef and O. Mounkachi, Materials-Nanomaterials Center, MAScIR Foundation, B.P., Rabat, Morocco, and others)

Chapter 7. Strain Effect on the Green and Red Emissions of ZnO:Zr Thin Films Deposited by Spray Pyrolysis
(H. Cherrad, K. Bahedi, M. Addou, M. El Jouad, E. Salmani, M. Rouchdi, O. Mounkachi, H. Ez-Zahraouy, N. Hassanain, and A. Mzerd, Laboratoire Optoélectronique et Physico-chimie des Matériaux, Unité de Recherche Associée au CNRST-URAC-14, Université Ibn Tofail, Faculté des Sciences, B.P., Kenitra, Morocco, and others)

Chapter 8. The Provenance of the Giant Magnetocaloric Effect in Multiferroic RMn2O5 Single Crystals: First-Principles Calculations
(H. Bouhani, A. Endichi, H. Zaari, E. Salmani, H. Ez-Zahraouy, A. Benyoussef, M. Hamedoun, M. Balli, A. El Kenz and O. Mounkachi, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others)

Chapter 9. Theoretical Prediction of Physical Properties of Phosphorene and Phosphorene Nanoribbons
(A. Sibari, O. Mounkachi, M. Lakhal, M.Hamedoun, A. Marjaoui, A. Benyoussef, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco,aand others)

Index

You have not viewed any product yet.