1. Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, People's Republic of China, State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116023, People's Republic of China, and Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602