Parametric interatomic potential for graphene (original) (raw)
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Energy-Band Structure Calculations Of Graphene By Using Tight Binding Approximations
2012
This thesis was carried out in one year to fulfil my bachelor degree requirement in science. The topic was on my interest in condensed matter physics. And this thesis has been written using L Y X word processor. There was so many people supporting me during process struggling, so in this chance I would like to thank my best supervisor Dr. rer. nat. Abdurrouf for his care and guidance, and Dr. rer. nat. M. Nurhuda for his patience during discussion. My gratitude would also be addressed to P. Joko. He has been opened my knowledge of beautiful science, through discussion about nano science. I thank Prof. Riichiro Saito, Tohoku University Japan for discussing about graphene. Thanks also goes to Mohammed Tareque Chowdhury, a PhD student at Tohoku University Japan, for mail discussion about his master thesis. I am thankful for Mas Agus Rifani, a Masters student at NCU Taiwan, who introduced me about materials modelling untill I get this topic for my bachelor thesis and thanks for mails and paper downloaded. My deep impression is to my Ibu (Niswati) and Bapak (Hasan), thanks for your prayers and loves. I dedicate my thesis to my boyfriend Ubaidillah, thanks for your love and cares. My cousin Devy and family, mas Edi, Bulek and family thanks for support, my lovely grandma and my uncle. Thanks to my best friend Ika Ayu Ardhani, Eka Rahmawati and mas Rido for our friendship. Thanks to Eddwi Hesky Hasdeo for time to discuss about Quntum Mechanics. Thanks to Ratri Andinisari and Galang Purnomo Adi for correcting my english writing. My friends in Physics Department for academic year 2007 thanks for our friendship during our study. Thanks to Ali Masduki for time to used computer laboratory. I also thanks to Pak Adi Susilo as head master of Physics Deparment, Pak. Sukir, Pak. Didik R and Pak. Sugix eng as my bachelor examiner, Bu. Istiroyah, Pak. Heru Harsono, Bu. Masruroh, Bu. Herwin and all my lecturers in Physics Department who cannot be mentioned one by one. I also thanks to P. Sahri, P. Rahman, P. Susilo and all officers in Physics Department of Brawijaya University. The important thing is Thanks to Allah for this life have You been given to me, my greatest love and believed is always with You, Amin. x Contents acknowledgment ii Contents xi List of Figures xiii List of Tables xv
On using many-particle interatomic potentials to compute elastic properties of graphene and diamond
Mechanics of Solids, 2010
The elastic properties of diatomic crystals are considered. An approach is proposed that permits calculating the elastic characteristics of crystals by using the interatomic interaction parameters specified as many-particle potentials, i.e., potentials that take into account the effect of the environment on the diatomic interaction. The many-particle interaction is given in the general form obtained in the framework of linear elastic deformation. It is shown that, by expanding in series in small deformation parameters, a group of nonlinear potentials frequently used to model covalent structures can be reduced to this general form. An example of graphene and diamond lattices is used to determine how adequately these potentials describe the elastic characteristics of crystals.
Elastic constants for noncentral interatomic potentials with crystal symmetry
Czechoslovak Journal of Physics, 1974
The method of homogeneous deformation has been modified and applied to the calculation of second-order elastic constants for a class of noncentral interatomic potentials with the symmetry of Bravais lattices. The conditions of rotational invariance of the potential energy and the zero initial stress conditions were found and their validity was verified. For cubic symmetry a method was elaborated which applies to the noncentral interatomic potentials proposed by JOHNSON and WILSON. The presented method of homogeneous deformation is compared with the original method of Fucns and with the method of long waves in calculations of elastic constants.
2018
The X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves that are used to compute the A 2 Π 3 / 2 bound vibrational energies, the position of the D 2 blue satellite peak, and the D 1 and D 2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental obs...
Computer Physics Communications, 1995
A FORTRAN 77 program is pw.sented which calculates potential curves and matrix elements of radial coupling for twoelectron systems using the hyperspherical coordinate method. The adiabatic and diabatic-by-scctor close-coupling approaches arc considcrr, d. Thc program calculates also the overlap matrices on borders of all sectors which are necessary for integration of close-coupling hyperradial equations within the sector-diabatic approach. It performs also the computation of the angular pan of dipole amplitudes (in the length and acceleration forms) for dipole transitions bctwcen two given atomic states. The convergence and accuracy of the computational schemc elaborated are studied in details. Radial matrix elements computed by the tlSTERM program can be used for the solution of the bound state and scat~ring problems for two-electron systems in I:x)th the adiabatic and diabatic-by-sector close-coupling approaches.
2013
To explain the energy levels of the atoms, we use a new equation of quantization. This equation is a modified potencial Coulomb energy multiplied by the period which has the SI unit of angular moment (J.s). The calculations are in agreement for the atoms of H, He, Li, Be and C. The maximum error is 3.6% but only using the Coulomb force. It is necessary to continue the research for the others forces too.
Intra-Atomic Electric Field Radial Potentials in Step-Like Presentation
Journal of Electromagnetic Analysis and Applications, 2010
Within the frames of semiclassical approach, intra-atomic electric field potentials are parameterized in form of radial step-like functions. Corresponding parameters for 80 chemical elements are tabulated by fitting of the semiclassical energy levels of atomic electrons to their first principle values. In substance binding energy and electronic structure calculations, superposition of the semiclassically parameterized constituent-atomic potentials can serve as a good initial approximation of its inner potential: the estimated errors of the determined structural and energy parameters make up a few percent.
Interatomic Potential Models for Nanostructures
Encyclopedia of NANOSCIENCE and NANOTECHNOLOGY, 2004
SUBJECTS COVERED: 1. Introduction 2. Computer-Based Simulation Methods 2.1. Monte Carlo (MC) Simulation Methods 2.2. Molecular Dynamics (MD) Simulation Method 2.2.1. Constant Temperature MD Simulation: Nosé -Hoover dynamics 2.2.2. Equations of motion 3. Interatomic potentials 3.1. Interatomic potentials for metallic systems 3.1.1. The many-body embedded-atom model (EAM) potentials 3.1.2. The many-body Finnis and Sinclair (FS) potentials 3.1.3. The many-body Sutton and Chen (SC)long-range potentials 3.1.4. The many-body Murrell-Mottram (MM) many-body potentials 3.1.5. The many-body Rafii-Tabar and Sutton (RTS) long-range alloy potentials 3.1.6. Angular-dependent potentials 3.2. Interatomic potentials for covalently-bonding systems 3.2.1. The Tersoff many-body C-C, Si-Si and C-Si potentials 3.2.2. The Brenner-Tersoff type first generation hydrocarbon potentials 3.2.3. The Brenner-Tersoff-type second generation hydrocarbon potentials 3.3. Interatomic potential for C-C non-bonding systems 3.3.1. The Lennard-Jones potential 3.3.2. The exp-6 potential 3.3.3. The Ruoff-Hickman potential 3.4 Interatomic potential for metal-carbon system 3.5. Atomic-site stress field 3.6. Direct measurement of interparticle forces by atomic force microscope (AFM) 3.7. Conclusions: 4.References