A DFT study of Se _n Te _n clusters.

ABSTRACT: First principles calculations have been performed to study the characteristic properties of Se _n Te _n (n = 5-10) clusters. The present study reveals that the properties of these small clusters are consistent with the properties of Se-Te glassy systems. Several hundred equilibrium structures obtained from a genetic algorithm based USPEX code are relaxed to their minimum energy using the VASP code. Most of the lowest energy buckled ring-like structures are formed from Se-Te heteropolar bonds. Detailed structural analysis and distance energy plots unveil that many equilibrium structures are close in energy to their global minimum. The computed Raman and IR spectra show the dominance of Se-Te heteropolar bonds, consistent with earlier simulation and e

SUBMITTER: Sharma T 

PROVIDER: S-EPMC9418643 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature