Toward better understanding of the support effect: Test cases for CO dissociation on Fen/TiO2(1 1 0), n = 4, 5
Keywords: خوشه فلزی; VASP; Vienna Ab-initio Simulation Package; PAW; Pseudopotential Augmented-Wave; DFT; Density Functional Theory; GGA; generalized gradient approximation; PW91; Perdew-Wang 1991; SD; total spin density; CI-NEB; climbing image nudged elastic band; MEP; Minim