Revisiting the tellurium clusters (Te-n; n=2-8) using ab initio methods

摘要

The optimized geometries and vibrational frequencies of Te clusters n = 2-8 are calculated using ab initio molecular orbital theory at B3LYP, MP2, BLYP, and BH-HLYP levels of approximation. We found that Te-8 (D-4d) cluster has the highest stability followed by Te-7 and Te-6 (D-3d). The computed vibrational frequencies have small systematic deviations with IR spectra for crystalline Te-5, Te-6 (C-2v). The stability of positively and negatively charged Te clusters is determined by the B3LYP method. This is because the B3LYP method demonstrated the best stability in every cluster geometry. In general, the results showed that the negatively charged clusters have the highest stability, followed by neutral clusters, and finally positively charged clusters. However, the predicted bond angle and bond distance for every cluster geometry displayed very close values with different levels of calculations. These calculations will provide predictions for future experimental studies.