Contents

Preface vii

Chapter 1 — Advances in Atomic and Molecular Nanotechnology

Introduction 1

The Importance of Nanoscale 3

Atomic and Molecular Basis of Nanotechnology 5

Some Recent Key Inventions and Discoveries 10

Scanning Tunneling Microscope 10

Atomic Force Microscope 10

Diamondoids 12

Buckyballs 14

Carbon Nanotubes 15

Cyclodextrins, Liposome and Monoclonal Antibody 17

Ongoing Research and Development Activities 19

Future Prospects in Nanoscience and Nanotechnology 25

Conclusions and Discussion 26

Some Important Related INTERNET Sites 27

Bibliography 28

Chapter 2 — Nanosystems Intermolecular Forces and Potentials

Introduction 31

Covalent and Noncovalent Interactions 31

Interatomic and Intermolecular Potential Energies and Forces 33

Experimental and Theoretical Development of Interparticle Potentials 38

Step (1): AFM Measurement and Empirical Modeling 40

Step (2): Theoretical Modeling 44

Linearized Augmented Plane Wave (LAPW) 44 Full-Potential Linearized Augmented Plane Wave

(FLAPW) 46

Step (3): Development of Nanoparticle Potentials 48

Phenomenological Interatomic and Intermolecular Potentials 49

1. Interatomic Potentials for Metallic Systems 50

1.1. The Many-Body Embedded-Atom Model (EAM) Potentials 52

1.2. The Many-Body Finnis and Sinclair (FS) Potentials 54

1.3. The Many-Body Sutton and Chen (SC) Long-Range Potentials 57

1.4. The Many-Body Murrell-Mottram (MM) Potential 59

1.5. The Many-Body Rafii-Tabar and Sutton (RTS) Long-Range Alloy Potentials 62

1.6. Angular-Dependent Potentials 63

2. Interatomic Potentials for Covalently-Bonding Systems 65

2.1. The Tersoff Many-Body C-C, Si-Si and

C-Si Potentials 65

2.2. The Brenner-Tersoff-Type First Generation Hydrocarbon Potentials 67

2.3. The Brenner-Tersoff-Type Second Generation Hydrocarbon Potentials 69

3. Interatomic Potential for C-C Non-Covalent Systems 71

3.1. The Lennard-Jones and Kihara Potentials 71

3.2. The exp-6 Potential 72

3.3. The Ruoff-Hickman Potential 72

4. Interatomic Potential for Metal-Carbon System 73

5. Atomic-Site Stress Field 75 Conclusions and Discussion 76 Bibliography 78

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