A DFT study of structural, electrical, and thermodynamical properties of Sc, Ti, V doped ring Beryllium Oxide (BeO)n (n = 3–5) nanoclusters

Abstract

The geometric, electronic, and thermodynamic properties of ring-shaped beryllium oxide (BeO)n (n = 3–5) clusters along with changes in these characteristics after doping with transition metals—scandium, titanium, and vanadium—have been investigated based on density functional theory (B3LYP/LanL2DZ) calculations. It has been observed that ring-shaped (BeO)n (n = 3–5) clusters have become more stable and effective due to doping with transition metals, and this stability is better for the bigger clusters. In addition, from the IR spectroscopy analysis, it has been observed that both the pristine and doped clusters are formed naturally as there is no imaginary frequency found in these clusters. From the analysis of electronic properties, it has been found that the bandgap drastically reduces after doping in these clusters and shows semiconductivity. Therefore, these doped clusters could be suitable for different high-tech applications in the semiconductor industries.