Theoretical study of growth mechanism of boron nitride fullerene-like cluster using action derived molecular dynamics method

氮化硼类富勒烯团簇是1998年发现的一种笼状结构材料。然而，其生长机制的细节仍不清楚。本研究将量子化学计算与作用量衍生分子动力学方法相结合，发展了一种量子化学作用量衍生分子动力学方法。新发展的方法有助于获得复杂反应体系的动态轨迹，涉及间歇键断裂和重组。采用新发展的ADMD方法对BN团簇进行了分子动力学模拟，分析了BN类富勒烯团簇生长过程的反应机理。

Boron nitride (BN) fullerene-like cluster is a cage-formed material which is discovered in 1998. However, the detail of its growth mechanism still remains unclear. In this study, we have developed a quantum chemistry action derived molecular dynamics method by combining quantum chemistry calculation with the action derived molecular dynamics method. The newly developed method facilitates to obtain dynamic trajectory of complex reaction systems involving intermittent bond breaking and recombination. We implemented molecular dynamics simulations of BN cluster with the newly developed ADMD method to analyze the reaction mechanism of the growth process of the BN fullerene-like cluster.