Static and dynamical isomerization of Cu₃₈ cluster.

ABSTRACT: The lowest-energy geometrical and electronic structures of Cu₃₈ cluster are investigated by density-functional calculations combined with a genetic algorithm based on a many body semi-empirical interatomic potential, the traditional FCC-truncated Octahedron (OH) and an incomplete-Mackay icosahedron (IMI) are recognized as the two lowest energy structures (energetically degenerate isomers) but with different electronic structures: a semiconductor-type with the energy-gap of 0.356 eV for the IMI and a metallic-type with negligible gap for the OH, which is in good agreement with the experimental results. The electron affinity and ionization potential of Cu₃₈ are also discussed and compared with the observations of the ultraviolet photoelectron spectroscopy experiments. T

SUBMITTER: Zhang C 

PROVIDER: S-EPMC6527573 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature