小碳团簇异构体形成几率和自由能的理论研究
Theoretical investigation on isomer formation probability and free energy of small C clusters
摘要：
采用分子动力学模拟和自由能计算方法研究了2500 K时小C团簇异构体的演化、形成几率、细致平衡和异构化速率.对于C10，由自由能预测的异构体形成几率与分子动力学模拟结果吻合较好。而对于C20、C30和C36，自由能预测的生成几率与分子动力学不一致，细致平衡不成立，表明分子体系处于非平衡状态。这可能是笼状异构体、碗状异构体和片状异构体之间的转化障碍造成的。
英文摘要：
Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation probability predicted by free energy is in good agreement with molecular dynamics simulation. However, for C20, C30 and C36, the formation probability predicted by free energy is not in agreement with molecular dynamics and the detailed balance does not hold, indicating that the molecule system is in non-equilibrium. Such result may be attributed to the transformation barriers between cage, bowl and sheet isomers.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
