Bonding ofα-SiC basal planes to close-packed Ti, Cu, and Pt surfaces: Molecular-orbital theory

An atom-superposition–electron-delocalization molecular-orbital study of the binding of α-phase (hexagonal) silicon carbide (0001) Si and (0001¯) C basal planes to the close-packed surfaces of titanium, copper, and platinum has been made using ${\mathrm{Si}}_{13}$ ${\mathrm{C}}_{13}$ ${\mathrm{H}}_{25}$ and $M_{31}$ (M denotes metal atom) clusters. The interfacial binding is generally characterized by charge transfer from the metals to half-filled band-gap surface dangling orbitals and molecular-orbital stabilizations involving these orbitals. Both of the silicon carbide surfaces are predicted to bind strongly to these metals.