机译:Structural and electronic effects in acetone adsorption over TiO2 anatase clusters as the first stage of photocatalytic oxidation
NN Vorozhtsov Novosibirsk Inst Organ Chem, Pr Ak Lavrentyeva 9, Novosibirsk 630090, Russia;
Photocatalysis; DFTB; Size effect; Shape effect; Electronic effect; Band gap; HOMO; LUMO; Photogenerated electrons; Holes; Adsorption;