Interaction of C59Si with Si based clusters: A study of Janus nanostructures

Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C₅₉Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si₁₀, WSi₁₂, TiSi₁₆, and BaSi₂₀. The interaction energy of these clusters with C ₅₉Si varies from 0.9 to 1.9 eV. The anisotropy of the resulting carbon-silicon Janus structures produces large dipole moments (4-9 D), anisotropic distributions of electronic orbitals, and the anisotropic reactivity.