Revisiting the tellurium clusters (Te_n; n = 2–8) using ab initio methods

Abstract

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 Te8 (D4d) cluster has the highest stability followed by Te7 and Te6 (D3d). The computed vibrational frequencies have small systematic deviations with IR spectra for crystalline Te5, Te6 (C2v). 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.

Optical study of Te8 ring clusters: comparison with density functional theory and a step towards materials design using nanoporous zeolite space

“…The obtained structure parameters are in agreement with previous DFT calculations. [38][39][40][41][42] The ring Z axis is directed along its 4-fold axis, while the X and Y axes lie in the molecule plane normal to the Z axis (Fig. 2(a)).…”

New Mercurated and Tellurated Sulpha Compounds: Synthesis, Invitro Anticancer Study and DFT Calculation.

“…The synthesis of these compounds has been of great interest in the scientific community [23][24][25]. Theoretical analyses of organotellurium compounds by using density functional theory (DFT) have been successfully used in many theoretical studies of organotellurium compounds [6,26,27].…”