Understanding the crystallization mechanism of nonspherical nanoclusters: A dynamic density functional study

Abstract

Nanocluster has extensive prospects in many fields but its formation mechanism is still an unsettled issue, which plays an important role in its preparation techniques. Previous studies more focused on the stable structure of nanoclusters than the formation process. In this work, we introduced a classical dynamic density functional theory (DDFT) to study both the stable structure and the formation kinetics of nonspherical nanoclusters by mimicking their crystallization processes. We have found that the length-diameter ratio, size and temperature could affect the stable structure of a nanocluster while the transition temperature more depends on the size than the length-diameter ratio. The crystallization of a nanocluster is dominated by the competition of surface tension and ordinary crystallization tendency. There are obvious nonlinear effects in the crystallization, which are related to the intensity of thermal motion. The understandings and predictions may provide an insight to the controllable synthesis of nanoclusters.