Molecular structure, electronic properties and stability of carbon-coated M13@C60 (M = Cu,Ag,Pt) nanoclusters

Abstract

In this paper, the thermodynamic stability, electronic properties and catalytic activity of three carbon-coated nanoclusters of M13@C60(M = Cu, Ag, Pt) were studied by DFT calculation. The results show that Cu13@C60 nanoclusters exhibit the best thermodynamic stability and electronic activity. Compared with pristine M13 (M = Cu, Ag, Pt), the stability of the carbon-coated nanoclusters was largely improved, which is related to the electron transfer between the clusters and the carbon cage, and the hybridization of the d orbital of the cluster metal and the 2p orbital of C in the carbon cage. The d-band centers of Cu13@C60, Ag13@C60 and Pt13@C60 are −0.0106 eV, −0.0024 eV and −0.0018 eV, respectively, which implies that the catalytic activity order may be Cu13@C60 > Ag13@C60 > Pt13@C60. The above changes in structure and properties indicate that the core–shell structure formed by carbon coating is beneficial to the formation of a more stable and active system of C60 nanoclusters.