Adsorption and photodesorption of CO from single C60 molecules studied from first principles

► Ab initio studies for the adsorption of CO on a single C60 fullerene have been performed. ► Weak interaction on MP2 level has been found. ► Potential energy curve for an electronically excited adsorbate state has been calculated. ► Quantum dynamical description of photodesorption is given from first principles.