Interaction of C₆₀ with Small Molecules: Adsorption - Inclusion Energy Calculation Using the Density Functional Theory

Abstract

The interaction between small molecules and fullerene C60 has been analyzed using a quantum-mechanics-based DFT calculation. The small molecules are H2, H2O, NH3, O2, and O3. Each molecule is put inside and outside C60. Interaction of small molecules with C60 is observed by calculating the inclusion and adsorption energies. We find that C60 with H2 and H2O has negative inclusion energies. The inclusion energies of H2 and H2O are -0,02 eV and -0,01 eV, respectively, indicating that H2 and H2O are stabilized inside the C60. For system outside C60, interaction between O2 and O3 with C60 has negative adsorption energies. The adsorption energy of O2 and O3 are-0,07 eV and-2,10 eV, respectively, indicating that O2 and O3 are chemisorbed, which are easily bonded by C60.