Supplement Number 1

Optimized structure, energy levels and bond lengths of (CdS)6-CdAc2 by spin-polarized calculations and interatomic distances at time = 0, time = 500 fs and after relaxation, optical absorption, bond orders, atomic net charges and Fukui functions of (CdS)6-XAc2, as well as optimized structure, atomic net charges and DOS of (CdS)13-CdAc2.