Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters

Dynamical simulations of molecules and materials have been the route to understand the rearrangement of atoms within them at different temperatures. Born-Oppenheimer molecular dynamical simulations have further helped to comprehend the reaction dynamics at various finite temperatures. We take a case study of Si6B and Si5B clusters and demonstrate that their finite-temperature behavior is rather mapped to the potential energy surface. The study further brings forth the fact that an accurate description of the dynamics is rather coupled with the accuracy of the method in defining the potential energy surface. A more precise potential energy surface generated through the coupled cluster method is finally used to identify the most accurate description of the potential energy surface and the interconnected finite-temperature behavior.

Automated summary

Dynamical simulations are important for understanding the rearrangement of atoms in molecules and materials at different temperatures. This study focuses on Si6B and Si5B clusters and shows that their finite-temperature behavior can be mapped to the potential energy surface. The accuracy of the method in defining the potential energy surface is crucial for accurately describing the dynamics.