Exploration of potential and free energy surfaces of the neutral Be${}_4$B${}_8$ chiral clusters and their stabilities at finite temperatures

Carlos Emiliano Buelna-Garcia, Cesar Castillo-Quevedo, Eduardo Robles-Chaparro +10

The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT m…