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

氮化硼（BN）类富勒烯团簇是1998年发现的一种笼状材料。然而，其生长机制的细节仍不清楚。在本研究中，我们将量子化学计算与作用衍生分子动力学方法相结合，开发了一种量子化学作用衍生分子动力学方法。新方法有助于获得间歇断键和复合的复杂反应体系的动态轨迹。采用新开发的ADMD方法对BN簇进行分子动力学模拟，分析BN类富勒烯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.