Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si(6)B and Si(5)B Clusters

[Image: see text] 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 Si(6)B and Si(5)B 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.