Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study
スポンサーリンク
概要
- 論文の詳細を見る
In the present investigation methods based on tight-binding approximation (TBA) and density functional theory (DFT) were employed to investigate the electronic properties of carbon black. The influence of organic functional groups (OFGs) such as –OH and –CHO in the basic structural units (BSUs) of carbon black was studied. It was seen that with the substitution of OFGs in the pristine graphene layers the energy gaps decreased. The changes in energy gaps associated with the topological association of OFGs were also investigated. The change of energy gaps associated with the topological association among the OFGs and with the graphene moieties was seen to be marginal.
- 2008-04-25
著者
-
Sahnoun Riadh
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Del Carpio
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Kubo Momoji
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Takaba Hiromitsu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Tsuboi Hideyuki
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Miyamoto Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Endou Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Koyama Michihisa
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Chutia Arunabhiram
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Zhu Zhigang
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Hatekeyama Nozomu
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Koyama Michihisa
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
関連論文
- Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO
- Adsorption Properties of CH_3OH on Al(111) and Fe(100) Surfaces : A Periodic First-Principles Investigation
- 複数成分を扱える自動車触媒の経時劣化特性シミュレータの開発と応用
- Tight-Binding Quantum Chemistry Study on Excitation Properties of Perylene with Acrylic Acid on Anatase (001) Surface
- Quantum chemical investigation of excited state and photo-induced catalysis (第93回触媒討論会B講演予稿 テーマ「グリーンケミストリー」)
- A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
- Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface
- Development of Multi-Scale Electrical Conductivity Simulator with the Joule Heating Module and its Application to Polycrystalline SiO_2
- Influence of Chemical Topology on the Electrical Properties of Carbon Black-A Theoretical Study
- Inhibition of Complement-Mediated Immune Hemolysis by The Constant Domain of Immunoglobulin
- Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
- Development of the multi-scale simulator for the dye-sensitized TiO_2 nanoporous electrode based on quantum chemical calculation
- Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
- A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide
- Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
- Development of A Combined Thermal Conductivity Prediction Simulator Including Conduction Electron and Lattice Vibration Effects
- Theoretical Study on the Electronic and Structural Properties of p-Type Transparent Conducting Metal Oxides
- Development of Accelerated Large-Scale Electronic Structure Calculation Program for Designing of Rare Earth Phosphors
- A Theoretical Study of the Effect of Eu ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide
- Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method
- A Theoretical Study on Influence of Oxygen Vacancies on the Electronic Properties of Indium Oxide and Indium Tin Oxide
- SIM-01 MD SIMULATION ON THE RESPONSE SPEED OF HYDRAULIC FLUID(Simulations of Micro/Nano Scale Phenomena I,Technical Program of Oral Presentations)
- Accelerated Quantum Chemical Molecular Dynamics Study on the Properties of Organic Light-Emitting Diodes
- Theoretical Investigation of the Electronic Properties of PEDOT : PSS Conducting Polymer on Indium Tin Dioxide (ITO) Surface : an Accelerated Quantum Chemical Molecular Dynamics Method
- Molecular Dynamics and Quantum Chemical Molecular Dynamics Approach to Design of MgO Protecting Layer in Plasma Display
- Theoretical Design of MgO Protecting Layer in Plasma Display by New Kinetic Monte Carlo Simulator
- Investigation of Hydrogen Chemisorption on GaAs(111)A Ga Surface by In Situ Monitoring and Ab Initio Calculation
- SIM-11 A NEW APPROACH ON CALCULATION OF VISCOSITIES OF COMPLEX LIQUIDS USING ULTRA-ACCELERATED QUANTUM CHEMICAL MOLECULAR DYNAMICS(Simulations of Micro/Nano Scale Phenomena III,Technical Program of Oral Presentations)
- Computational Chemistry Study of Diamond-like Carbon : Functions and Structure Control by Frictional Force
- Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO
- Theoretical study on the electrical properties of conducting carbon based materials
- Dielectric Breakdown Simulation by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
- Development of New Calculation Method for Rare Earth Element and Large Scale Electronic Structure Calculation of Blue Phosphor BaMgAl_O_:Eu^
- Tight-Binding Molecular Dynamics Study of Hydrogen Molecule Inside Silicon Crystal
- Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
- Quantum Chemical Study on the Interaction of NF3 with Si
- Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
- Atomic Control of Ultrafine Gold Particles on MgO(100) as Investigated by Molecular Dynamics and Computer Graphics
- Molecular Dynamics Simulations of Metal Clusters and Metal Deposition on Metal Surfaces
- Aluminum Reflow Behavior in Via-Hole Filling Investigated by Molecular Dynamics Simulation and Computer Graphics
- THE INFLUENCE OF ^B ADDITION ON THE SWELLING SUPPRESSION BY PHOSPHORUS AND TITANIUM IN Fe-Cr-Ni
- Structural Properties of Li_xMn_2O_4 as Investigated by Molecular Dynamics and Density Functional Theory
- Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
- Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
- Hyperconjugative Electron-Delocalization Mechanism Controlling the Conformational Preference of Fluoroacetaldehyde and Methyl Fluoroacetate
- Mechanism of Layer-by-Layer Homoepitaxial Growth of SrTiO_3 (100) as Investigated by Molecular Dynamics and Computer Graphics
- Development of New Kinetic Monte Carlo Simulator for Theoretical Design of MgO Protecting Layer in Plasma Display
- Theoretical Calculations on Electronic Structure and Catalytic Reaction of Organo-f-element Complexes
- Potential Energy Surface and Dynamics of Pd/MgO(001)System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations
- Investigation of Thermal Annealing Process of GaN Layer on Sapphire by Molecular Dynamics
- Investigation of Initial Growth Process of GaN Film on Sapphire Using Computational Chemistry
- Investigation of Growth Process of GaN Film on Sapphire by Computational Chemistry
- Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics
- Study on Surface Polarity of GaN by Density Functional Theory and Molecular Dynamics
- Atomistic Crystal Growth Process of Metal Oxide Electronics Materials : Theoretical Simulation Studies
- Quantum Chemical Calculations of Sulfur Doping Reactions in Diamond CVD
- Molecular Orbital Calculations of Sulfur Doping Reactions in Diamond CVD
- Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces
- Molecular Dynamics Simulations of Adhesional Forces via Hydrocarbon Films
- Nonlinear Susceptibility of Second Harmonic Generation Corresponded to the Diamond(100)Surface Structures
- Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes
- Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes
- Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
- Theoretical Investigation of Electrical and Electronic Properties of Carbon Materials
- Investigation of the Electrical and Electronic Properties of Semiconductor Oxide Gas Sensors by Tight-Binding Quantum Calculations
- Theoretical investigation on the electronic properties of conjugated double and triple bond linear carbon chains
- Computational Chemistry Study on Crystal Growth Process of InGaN/GaN
- Simulations of the Effects of Tip Apex Geometries on Atomic Force Microscopy Images
- Effects of Atomic Arrangement at Tip Apex and Tip-Sample Distance on Atomic Force Microscopy Images: A Simulation Study
- Molecular Adsorption on Ultrafine Precious Metal Particles Studied by Density Functional Calculation
- Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study
- Development of Multiscale Simulator for Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation
- Simulation of Atomic Force Microscopy Image Variations along the Surface Normal:Presence of Possible Resolution Limit in the Attractive Force Range
- Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO
- Molecular Dynamics Studies of Surface Difference Effect on Gas Separation by Zeolite Membranes
- Excited State Study of Europium Oxide and Europium Sulphide using Quantum Chemical Method
- Theoretical Study on Fe-Based Metal Clusters: Application in Heterogeneous Catalysis
- Development of Electric Conductivity Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics
- Depth Profile Prediction on Low Energy Boron Implantation Process by Tight-Binding Quantum Chemical Molecular Dynamics
- Theoretical Study of Chemical Mechanical Polishing of SiO_2 Surface
- Quantum Chemical Molecular Dynamics Simulation of Boron Diffusion and Si Implantation into Silicon Surface
- Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation
- Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces
- Ab Initio Calculation of F Atom Desorption in Tungsten Chemical Vapor Deposition Process Using WF6 and H2
- Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes
- A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method
- Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface
- A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase
- Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements
- Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
- Effect of Surface Termination on Superlow Friction of Diamond Film: A Theoretical Study
- Theoretical Investigation of the Photophysical Properties of Black Dye Sensitizer [(H3-tctpy)M(NCS)3]- ($\text{M} = \text{Fe}$, Ru, Os) in Dye Sensitized Solar Cells
- Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides
- Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
- Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials
- Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly $4 f$ Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method
- A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
- Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation
- Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration
- Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells