Growth of carbonaceous material on silicon surface: Case study of 1,3-butadiene molecule

DFT calculations were performed to calculate adsorption energetics and structures of ethylene (C₂H₄) and 1,3-butadiene molecule (C₄H₆) on the Si(1 0 0) surface. Energetics of, successive, a second and third molecule of cis-1,3-butadiene adsorption on the first molecule-surface complex were found to be favorable by -1.52 eV and -1.98 eV, respectively. The formation of C₄H₅ radical was thermodynamically unfavorable by 1.52 eV. However, the formations of the other two radicals, C₈H₁₁ and C₁₂H₁₇ on Si(1 0 0) were relatively easy (formation energies of -0.02 eV and 0.13 eV, respectively). These calculation support experiments where 1,3-butadiene gas was converted to carbonaceous material on silicon surface.