Density functional theory (DFT) calculations are carried out to study the electronic, structural, and stability properties of noble metal nanoclusters. Size-dependent properties of copper, silver, and gold nanoclusters are calculated and compared in the size range below 2 nm. Interband transition energy, formation energy, HOMO–LUMO energy gap, and surface charge density properties of the noble metal clusters are investigated. Noble metal nanoclusters that are investigated in this research have a non-zero energy gap, which indicates a non-metallic character. The formation energies decrease by increasing the size of the clusters. The calculated formation energies are compared with bulk experimental cohesive energies.
کلید واژگان :Noble metals Nanoclusters Ab initio calculations Surface plasmon resonance Electronic structure
ارزش ریالی : 600000 ریال
با پرداخت الکترونیک