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

2013 Fiscal Year Final Research Report

• Project/Area Number: 24750018
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Nara Women's University
• Principal Investigator: OHTA Yasuhito 奈良女子大学, 自然科学系, 准教授 (30447916)
• Project Period (FY): 2012-04-01 – 2014-03-31
• Keywords: 作用誘導型分子動力学 / 窒化ホウ素 / ADMD

Research Abstract

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.