GRAPHENE SIMULATION pot

GRAPHENE SIMULATION Edited by Jian Ru Gong Graphene Simulation Edited by Jian Ru Gong Published by InTech Janeza Trdine 9, 51000 Rijeka, Croatia Copyright © 2011 InTech All chapters are Open Access articles distributed under the Creative Commons Non Commercial Share Alike Attribution 3.0 license, which permits to copy, distribute, transmit, and adapt the work in any medium, so long as the original work is properly cited. After this work has been published by InTech, authors have the right to republish it, in whole or part, in any publication of which they are the author, and to make other personal use of the work. Any republication, referencing or personal use of the work must explicitly identify the original source. Statements and opinions expressed in the chapters are these of the individual contributors and not necessarily those of the editors or publisher. No responsibility is accepted for the accuracy of information contained in the published articles. The publisher assumes no responsibility for any damage or injury to persons or property arising out of the use of any materials, instructions, methods or ideas contained in the book. Publishing Process Manager Iva Simcic Technical Editor Teodora Smiljanic Cover Designer Jan Hyrat Image Copyright Blaz Kure, 2010. Used under license from Shutterstock.com First published July, 2011 Printed in Croatia A free online edition of this book is available at www.intechopen.com Additional hard copies can be obtained from orders@intechweb.org Graphene Simulation, Edited by Jian Ru Gong p. cm. ISBN 978-953-307-556-3 free online editions of InTech Books and Journals can be found at www.intechopen.com Contents Preface IX Part 1 Electronic Structure and Transport Simulation 1 Chapter 1 DFT Calculation for Adatom Adsorption on Graphene 3 Kengo Nakada and Akira Ishii Chapter 2 Structural and Electronic Properties of Graphene upon Molecular Adsorption: DFT Comparative Analysis 21 Ali Zain Alzahrani Chapter 3 Computer Simulation of Radiation Defects in Graphene and Relative Structures 39 Arkady M.Ilyin Chapter 4 Hydrogenation of Graphene and Hydrogen Diffusion Behavior on Graphene/Graphane Interface 53 Zhimin Ao and Sean Li Chapter 5 Description of Adsorbed Phases on Carbon Surfaces: A Comparative Study of Several Graphene Models 75 José L. Vicente and Alberto G. Albesa Chapter 6 Electronic States of Graphene-Based Ferromagnets 101 Masashi Hatanaka Chapter 7 Nonlinear Transport Through Ultra Narrow Zigzag Graphene Naoribbons 119 Hosein Cheraghchi Chapter 8 Field Emission from Graphene Nanosheets 139 Takahiro Matsumoto, Tomonori Nakamura, Yoichiro Neo, Hidenori Mimura and Makoto Tomita VI Contents Part 2 Molecular Dynamics Simulation 165 Chapter 9 Theory of Defect Dynamics in Graphene 167 L.L. Bonilla and A. Carpio Chapter 10 Symmetry and Lattice Dynamics 183 Hui Tang, Bing-Shen Wang and Zhao-Bin Su Chapter 11 Universal Quantification of Chemical Bond Strength and Its Application to Low Dimensional Materials 211 Bo Xu, Xiaoju Guo and Yongjun Tian Part 3 Development of Quantum Theory on Graphene 227 Chapter 12 The Photoeffect on Graphene and Axion Detection by Graphene 229 Miroslav Pardy Chapter 13 Planar Dirac Fermions in External Electromagnetic Fields 251 Gabriela Murguía, Alfredo Raya and Ángel Sánchez Chapter 14 Nonlinear Plasmonics Near the Dirac Point in Negative-Zero-Positive Index Metamaterials–Optical Simulations of Electron in Graphene 269 Ming Shen and Linxu Ruan Chapter 15 Zitterbewegung (Trembling Motion) of Electrons in Graphene 293 Tomasz M. Rusin and Wlodek Zawadzki Chapter 16 Graphene and Cousin Systems 321 L.B Drissi, E.H Saidi and M. Bousmina Chapter 17 Single-Particle States and Elementary Excitations in Graphene Bi-Wires: Minding the Substrate 355 Cesar E.P. Villegas and Marcos R.S. Tavares Preface Graphene, a single layer of graphite formed by a repetitive hexagonal lattice, has re- cently raised extensive interest of the world-wide scientific community since it has been obtained successfully in 2004. The graphene is of significant value for the funda- mental studies of condensed matter and quantum physics. The main techniques of graphene simulation based on density functional theory (DFT) and non-equilibrium Green’s function techniques provides the accurate results of electronic structure and transport. In this section, semi-empirical simulation as a necessary implement facili- tates the larger-scale system simulation. However, an important aspect to address real world problems is the limitation to rather small system sizes of typically a few hun- dred atoms, which makes it necessary to combine them with the analysis of simulation results based on molecular dynamics techniques. Recent developments of quantum theory on graphene can assist in the exploration of Dirac fermion behavior, external field interaction etc. Dr. Jian Ru Gong, National Center for Nanoscience and Technology China (NCNST) [...]... plan the construction of nano structures on graphene 4 Application 4.1 Electrode The metal graphene junction attracts much attention for designs such as nano devices and transistors using graphene When the metal is used as an electrode on graphene, high understand from these results that Ti and Zr bond well with graphene and could be useful as 18 Graphene Simulation Fig 16 The density of states and... pristine graphene, hydrogen-adsorbed graphene (graphane), benzene-adsorbed graphene, and naphthalene-adsorbed graphene To establish well-defined comparative study we have performed the calculations using unit cells of similar sizes and parameters 3.1 Pristine graphene It is rather important for our present comparative study to start with the structural and electronic properties of the pristine graphene. .. can expect a lot of application for graphene for small gate voltage for electrons and holes of the device Moreover, interesting features of graphene are large heat conductivity, large Young's modulus and light weight because of carbon atoms Because of the two-dimensionality of graphene, adsorption of atoms or molecules on graphene affects the electronic properties of graphene itself dominantly through... One atom of the edge of the 3×3 structure of the graphene sheet is fixed during the relaxation of the other carbon atoms of the sheet Using the coordinate which converged potential, we performed convergent calculation using 240 k-sampling point in the IBZ To obtain a final potential, we calculated a 3  3 graphene Fig.3 is band structure and BZ of 3  3 graphene Owing to the supercell used in the calculations,... DFT Calculation for Adatom Adsorption on Graphene adsorption on graphene, a discussion of the metal graphene junction is carried out [18–21], because the Ti atom has a very large adsorption energy and large migration energy Furthermore, an important fact is that the Ti atom does not break the structure of graphene on adsorption Fig 15 shows a structure of the graphene adsorption of the Ti atom using... electrons from graphene On the contrary, metallic atom leaves electron to graphene For some metals, Cu, Ag, Au, or Z, Cd, Hg, we found no electron transfer Similarly, we found no electron transfer for Pt on graphene, also These results can be applied for doping to graphene We show the calculated density of states and the local density of states for non metal species, B, C, N and O adsorbed on graphene in... of state of the adatom in fig 16(a-1) and increase of the local density of states of the graphene in fig 16(a-2) This result means that charge is transferred to graphene 17 DFT Calculation for Adatom Adsorption on Graphene H He Electron transfer from graphene to adatom 0.15 Li Be Electron transfer from adatom to graphene 0.86 0.05 greater than 0.5 Na Mg less than 0.5 0.62 0.10 B 0.43 C N O F Ne 0.02... and Transport Simulation 1 DFT Calculation for Adatom Adsorption on Graphene Kengo Nakada and Akira Ishii Department of Applied Mathematics and Physics Tottori University, Tottori JST-CREST, 5 Sanbancho Chiyoda-ku, Tokyo Japan 1 Introduction Graphene is well-known to be two-dimensional material made of carbon atoms Graphene is the basic material to form nanotube, fullerene and graphite Graphene is a... not break the structure of graphene However, in an adsorption site other than the most stable site, we showed that in many cases the adatom breaks the surface structure of graphene In the growth of a compound semiconductor on graphene, or metal graphene junctions, we show the importance of the adsorption energy and migration energy Because Ti and Zr showed good bonding on graphene, we showed that these... normal to the graphene plane These pz orbitals forms bonding orbital (π) and anti-bonding orbital (π*) below and above the Fermi 4 Graphene Simulation energy level These two band has no bandgap and they contact at one point in the momentum space just at the Fermi energy Fig 1 (a) Local density of states projected to s, px, py, pz orbitals for graphene (b) Total local density of states for graphene The . GRAPHENE SIMULATION Edited by Jian Ru Gong Graphene Simulation Edited by Jian Ru Gong Published by InTech. Chapter 3 Computer Simulation of Radiation Defects in Graphene and Relative Structures 39 Arkady M.Ilyin Chapter 4 Hydrogenation of Graphene and Hydrogen Diffusion Behavior on Graphene/ Graphane. E bond = (E graphene + E adatom – E total ). (1) E bond is the binding energy of the adsorbed atom to the graphene sheet. E graphene is the total energy of one sheet of the graphene and