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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