纳米量子点结构与特性的仿真研究

采用紧束缚近似第一性原理APW计算方法，构建高精度原子间相互作用多体势；用分子动力в朊商乜薹椒Ｄ釧u、Si、CdS等纳米量子点的结构与物理电子学等特性；发展其计算设计与性能预测的分子动力学方法与仿真软件；探索其量子尺寸效应、表面态结构等奇异特性。从根本上建立基于第一性原理计算的纳米尺寸材料计算设计与性能预测的仿真系统。

The band structure, density of states and total energy of nanometer quantum dots of the metal, such as Sr,Ag,Au, and their compund were studied theoretically. Computer simulation was done with exploited APW software, the relation of lattice constant, body modular constant, lattice structure and total energy.with volume of unit primitive cell was gotten, and computational result preferably fitted experimental result. The tighten bondage molecule simulation technology was profected,multi- body potential function was structured based on computation result of first principle LDA.The fission process of multi-charge atom cluster was successfully simulation with MD method, and computational result preferably fitted experimental result. The electrical characteristics of self-assembly system RTD prototype devices and carbon nanometer tubes were simulated with Monte Carlo method and master equation method based on result of APW and MD simulations,and single electron behavioural critical dimension that typical prototype devices presented at room temperature was obtained.Beneficial development work has been done for design and manufacture of new generation nanometer devices.