| Description |
1 online resource (viii, 372 pages) : illustrations |
| Contents |
Cover -- Table of Contents -- Preface -- 1. Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates -- 1 Introduction -- 2 Computational methods -- 3 Results -- 4 Conclusions -- 2. Molecular Modeling of Poly(ethylylene oxide) Melts and Poly(ethylene oxide) Based Polymer Electrolytes -- 1 Introduction -- 2 Technological importance of poly(ethylene oxide) -- 3 Molecular modeling of PEO oligomers and PEO melts -- 4 Molecular modeling of poly(ethylene oxide)/LiBF4 polymer electrolytes -- 5 Conclusions -- Appendix -- 3. Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling -- 1 Introduction -- 2 General features of atomistic lattice-gas models for metal(100) homoepitaxy -- 3 Details of tailored atomistic lattice-gas modeling for Ag/Ag(100) -- 4 Atomistic and continuum modeling of Ag/Ag(100) film growth -- 5 Atomistic and continuum modeling of post-deposition relaxation for Ag/Ag(100) -- 6 Effect of a chemical additive (oxygen) on Ag/Ag(100) film evolution -- 7 Conclusions -- Appendix -- 4. Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates -- 1 Introduction -- 2 Theoretical methods and surface models -- 3 2x1 reconstruction of a clean silicon surface -- 4 Hydrogenation of the reconstructed Si(100) surface -- 5 Adsorbates containing the Group 3 element boron -- 6 Adsorbates containing Group 4 elements -- 7 Adsorbates containing Group 5 elements -- 8 Adsorbates containing Group 6 elements -- 9 Adsorption and etching of Si(100) with halogen, adsorbates containing Group 7 elements -- 10 Summary and outlook -- 5. Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials -- 1 Introduction -- 2 Structural models and computational methods -- 3 Survey of reactivity studies -- 4 Conclusions -- 6. Theoretical Methods for Modeling Chemical Processes on Semiconductor -- 1 Introduction -- 2 Geometrical models -- 3 Basis sets -- 4 Systematic construction of cluster models from slab-model geometries -- 5 How reliable are plane-wave DFT methods? -- 6 Transition states and reaction paths -- 7 Electronic structure of chemically reacted semiconductor surfaces -- 8 Summary -- 7. Theoretical Studies of Growth Reactions on Diamond Surfaces -- 1 Introduction -- 2 Theoretical methods and structural models -- 3 Diamond surface structure -- 4 Growth reaction mechanisms -- 5 Adsorbates on diamond surfaces -- 6 Summary and outlook -- 8. Charge Injection in Molecular Devices -Order Effects -- 1 Introduction -- 2 Charge injection and transport -- 3 Effect of disorder on thermally activated injection -- 4 Discussion of experiment -- 5 Discussion and conclusions |
| Bibliography |
Includes bibliographical references and index |
| Subject |
Materials science -- Computer simulation.
|
| Form |
Electronic book
|
| Author |
Curtiss, L. A. (Larry A.)
|
|
Gordon, M. S. (Mark S.)
|
| LC no. |
2004047520 |
| ISBN |
1402017677 (acid-free paper) |
|
1402021178 (e-book) |
|
6610190453 |
|
9781402017674 (acid-free paper) |
|
9781402021176 (e-book) |
|
9786610190454 |
|
