First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn-Teller Effect in the Aromatic Cyclo[10]carbon.

ABSTRACT: There has been renewed interest in carbon nanoscale structures. Experimental measurements at 4.7 K and subsequent first-principles-based vibrational diffusion Monte Carlo simulations at 0 K recently showed that the aromatic cyclo[10]carbon prefers a D_5h pentagon-like structure to a regular D_10h decagon. This symmetry breaking is due to the second-order Jahn-Teller effect (JTE) and has been amply described in the literature for the cumulenic cyclo[4m + 2]carbon clusters. Yet temperature dependence of the JTE in cyclo[4m + 2]carbon clusters in general and the cyclo[10]carbon in particular has not been studied systematically. In this work, we employ path integral Monte Carlo simulations on a first-principles-derived permutational

SUBMITTER: James AH 

PROVIDER: S-EPMC11891903 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature