Theoretical insight into the structural and electronic properties of Ru13@Pt42-nMon (n = 0–18) trimetallic nanoclusters

The structural and electronic properties of icosahedral Ru₁₃@Pt_42-nMo_n (n = 0–18) nanoclusters are studied by the density functional theory. Through the analysis of excess energy, core-shell interaction energy and dissolution potential, we found that the addition of Mo atoms on the surface enhances the stability and dissolution resistance of Ru₁₃@Pt_42-nMo_n (n = 0–18) NCs. The difference charge density and Bader charge show that the electrons transfer from core to shell. Moreover, the trend of electron transfer is confirmed by Bader charge. The Ru atoms lose more electrons with increasing the number of Mo atoms, Pt gaining more electrons when the coordination number of Pt-Mo increases, and Mo donating more electrons if the coordination number of Mo-Pt increases. Besides, the d-band center of Mo exhibits a negative relationship with coordination number of Mo-Pt.