Barcaro Giovanni, Monti Susanna, Sementa Luca, Carravetta Vincenzo
CNR-IPCF, Institute of Chemical and Physical Processes , via G. Moruzzi 1, I-56124 Pisa, Italy.
CNR-ICCOM, Institute of Chemistry of Organometallic Compounds , via G. Moruzzi 1, I-56124 Pisa, Italy.
J Chem Theory Comput. 2017 Aug 8;13(8):3854-3861. doi: 10.1021/acs.jctc.7b00445. Epub 2017 Jul 6.
A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search. The different procedures of estimating optimal force field parameters and their performance are discussed in detail.
本文提出了一种基于经典反应分子动力学模拟（RMD）和量子化学（QC）全局能量优化的新型计算方法，用于对大型硅纳米颗粒进行建模。通过再现一组尺寸不断增大的硅团簇的能量和结构特性，推导了能够描述键断裂和形成的力场参数。这些参考模型是通过一种基于高温RMD/低温盆地跳跃QC联合搜索的新协议获得的。详细讨论了估计最佳力场参数的不同程序及其性能。
