化学传感器 : 仿真与建模. 第3卷, 固态设备

PREFACE

ABOUT THE EDITOR

CONTRIBUTORS

1 MOLECULAR MODELING: APPLICATION TO HYDROGEN INTERACTION WITH CARBON-SUPPORTED TRANSITION METAL SYSTEMS

1 Introduction

2 Molecular Modeling Methods

2.1 Molecular Mechanics

2.2 Electronic Structure Theory

2.3 Density Functional Theory

2.4 Plane-Wave Pseudo-Potential Methods

2.5 Optimization Techniques

3 Modeling Hydrogen Interaction with Doped Transition Metal Carbon Materials Using Car-Parrinello Molecular Dynamics and Metadynamics

3.1 Dissociative Chemisorption

3.2 Spillover and Migration of Hydrogen

4 Summary

References

2 SURFACE MODIFICATION OF DIAMOND FOR CHEMICAL SENSOR APPLICATIONS: SIMULATION AND MODELING

Introduction

2 Factors Influencing Surface Reactivity

3 Diamond as a Sensor Material

3.1 Background

3.2 Electrochemical Properties of Diamond Surfaces

4 Theory and Methodology

4.1 Density Functional Theory

4.2 Force-Field Methods

5 Diamond Surface Chemistry

5.1 Electron Transfer from an H-Terminated Diamond (100) Surface to an Atmospheric Water Adlayer; a Quantum Mechanical Study

5.2 Effect of Partial Termination with Oxygen-Contairung Species on the Electron-Transfer Processes

5.3 The Energetic Possibility to Completely Oxygen-Terminate a Diamond Surface

5.4 Effect on Electron-Transfer Processes of Complete Termination with Oxygen-Containing Species

5.5 Biosensing

5.6 Simulation of the Pluronic F108 Adsorption Layer on

F-, H-, O-, and OH-Terminated NCD Surfaces

References

3 GENERAL APPROACH TO DESIGN AND MODELING OF NANOSTRUCTURE- MODIFIED SEMICONDUCTOR AND NANOWIRE INTERFACES FOR SENSOR AND MICROREACTOR APPLICATIONS

1 Introduction: The IHSAB Model for Porous Silicon Sensors and Microreactors

2 The Interface on Extrinsic Semiconductors

3 The IHSAB Concept as the Basis for Nanostructure-Directed Physisorption (Electron Transduction) at Sensor Interfaces

4 The Extrinsic Semiconductor Framework

5 Physisorption (Electron Transduction) and the Response of a Nanostructure-Modified Sensor Platform

6 The Underlying IHSAB Principle

7 Application to Nanowire Configurations

8 Application to Additional Semiconductors

4 DETECTION MECHANISMS AND PHYSICO-CHEMICAL MODELS OF SOLID-STATE HUMIDITY SENSORS

5 THE SENSING MECHANISM AND RESPONSE SIMULATION OF THE MIS HYDROGEN SENSOR

INDEX

This is the third of a new five-volume comprehensive reference work that provides computer simulation and modeling techniques in various fields of chemical sensing and the important applications for chemical sensing such as bulk and surface diffusion, adsorption, surface reactions, sintering, conductivity, mass transport, and interphase interactions.