Adsorption and photodesorption of CO from single C_(60) molecules studied from first principles

摘要

We report on first ab initio results concerning the photodesorption of CO from a single C_(60) fullerene. The weak interaction makes the use of computationally demanding electron correlation methods mandatory and we present various approaches for reducing the computational effort. The calculated adsorption energy amounts to -8.5 kJ mol~(-1) for the electronic ground state. The photodesorption is assumed to result from a 5σ → 2π* excitation in the adsorbate. The interaction in the excited state is stronger and leads to an Antoniewicz-like desorption mechanism. We treated the desorption process quantum dynamically and calculated desorption probabilities and velocity distributions of the desorbing molecules.