基于时间倒流方法的纳米结构材料设计及制备

Nanomaterials are getting more and more interesting,but up to the present,no theoretical systems are available for guiding fabrication of the material with desirable structures.The relevant theories were developed tentatively in the present issue---two molecular dynamical models were set up for simulating the processes of nanoparticle growth and particle deposition on solid surfaces. According to the models,we simulated the homoepitaxy growth of Xe crystals,finding that layer-by-layer growth mode requires atomic interlayer exchanging; employing the technique of time-going-backwards,we showed,for the first time,the dynamic process of C60 and C36 cage-shaping.These theoretical models need further modifying and developing, and may be widely used to describe the growth dynamics of various nanoparticles and thin films,providing important information for material design and fabrication.

以时间倒流方法为理论基础，设计特定结构纳米材料生长的环境和最佳条件。选取量子电薄膜材料和纳米团簇粒子为研究对象，理论预测生长宏观长程有序量子电荷特定结构纳米粒子的最佳物理化学条件，并实际制备这些材料。该研究将使人们有目标的设计和制备预期结构的纳米材料，具有重大的科学意义和广泛的应用前景。