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

作用衍生分子动力学方法理论研究氮化硼类富勒烯团簇的生长机理

• 批准号: 24750018
• 负责人: OHTA Yasuhito
• 金额: $ 2.91万
• 依托单位: Nara Women's University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2012
• 资助国家: 日本
• 起止时间: 2012-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-24750018/
• 关键词: 作用誘導型分子動力学; 窒化ホウ素; ADMD; 作用誘導型分子動力学計算法; 分子動力学; 第一原理; 量子化学; フラーレン

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.

氮化硼(BN)类富勒烯簇合物是1998年发现的笼状物质。然而，其增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派生分子动力学方法相结合，发展了一种量子化学作用派生分子动力学方法。这种新开发的方法便于获得包含间歇性键断裂和复合的复杂反应体系的动态轨迹。我们用新发展的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。