本书就是作者根据自己37年的研究工作，在给伊利诺依（Illinois）大学的工程、生物和物理类研究生和读过量子力学、统计力学的高年级大学生讲课的讲稿基础上撰写而成的。全书强调在凝聚态物质的分子研究基础上，重点介绍微系统的有趣课题。全书共分11章，分别讲述原子、分子纳米技术的进展；纳米系统中分子间的作用力和势函数；纳米系统的热力学和统计力学；纳米系统的Monto Carlo模拟法；纳米系统的动力学模拟法；纳米系统的计算机模拟和最优化；纳米系统的相变；原子分子的定位安装；分子自组装；动力学组合化学；分子组装的鸟笼结构等。全书提供了丰富的进一步研究的参考文献。

本书除了可用作相关专业的研究生教材和本科生选修课教材之外，还可作为有关专家了解纳米系统学科概貌的参考读物。本书的细致解释，一定会引起读者的广泛关注。考虑到纳米技术是一门跨学科的交叉学科，本书还附上术语解释，包括了缩略语、化学方程式、概念定义、方程和理论等方面，这将为不同学科的读者提供阅读的方便。

本书就是作者根据自己37年的研究工作，在给伊利诺依（Illinois）大学的工程、生物和物理类研究生和读过量子力学、统计力学的高年级大学生讲课的讲稿基础上撰写而成的。全书强调在凝聚态物质的分子研究基础上，重点介绍微系统的有趣课题。

Preface

Chapter 1 — Advances in Atomic and Molecular Nanotechnology

Introduction

The Importance of Nanoscale

Atomic and Molecular Basis of Nanotechnology

Some Recent Key Inventions and Discoveries

Scanning Tunneling Microscope

Atomic Force Microscope

Diamondoids

Buckyballs

Carbon Nanotubes

Cyclodextrins, Liposome and Monoclonal Antibody

Ongoing Research and Development Activities

Future Prospects in Nanoscience and Nanotechnology

Conclusions and Discussion

Some Important Related INTERNET Sites

Bibliography

Chapter 2 — Nanosystems Intermolecular Forces and Potentials

Introduction

Covalent and Noncovalent Interactions

Interatomic and Intermolecular Potential Energies and Forces

Experimental and Theoretical Development of Interparticle Potentials

Step (1): AFM Measurement and Empirical Modeling

Step (2): Theoretical Modeling

Linearized Augmented Plane Wave (LAPW)

Full-Potential Linearized Augmented Plane Wave (FLAPW)

Step (3): Development of Nanoparticle Potentials

Phenomenological Interatomic and Intermolecular Potentials

1. Interatomic Potentials for Metallic Systems

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

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

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

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

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

1.6. Angular-Dependent Potentials

2. Interatomic Potentials for Covalently-Bonding Systems

2.1. The Tersoff Many-Body C-C, S i-Si and C-Si Potentials

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

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

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

3.1. The Lennard-Jones and Kihara Potentials

3.2. The exp-6 Potential

3.3. The Ruoff-Hickman Potential

4. Interatomic Potential for Metal-Carbon System

5. Atomic-Site Stress Field

Conclusions and Discussion

Bibliography

Chapter 3 — Thermodynamics and Statistical Mechanics of Small Systems

Chapter 4 — Monte Carlo Simulation Methods for Nanosystems

Chapter 5 — Molecular Dynamics Simulation Methods for Nanosystems

Chapter 6 — Computer-Based Simulations and Optimizations for Nanosystems

Chapter 7 — Phase Transitions in Nanosystems

Chapter 8 — Positional Assembly of Atoms and Molecules

Chapter 9 — Molecular Self-Assembly

Chapter 10 — Dynamic Combinatorial Chemistry

Chapter 11 — Molecular Building Blocks — Diamondoids

Glossary

Index