TY - JOUR
T1 - Charge decomposition analysis of the chemisorption bond
AU - García Hernández, Maite
AU - Beste, Ariana
AU - Frenking, Gernot
AU - Illas, Francesc
PY - 2000/4/7
Y1 - 2000/4/7
N2 - Charge decomposition analysis (CDA) has been applied to study the interaction of CO and NH3 on several metal surfaces. For NH3 chemisorption, CDA predicts a large donation from the NH3 lone pair to the surface and a vanishing contribution for the backdonation. However, for CO chemisorption, CDA predicts the σ-donation to be larger than the π-backdonation, contrary to other methods. CDA overestimates the extent of the σ-donation because of its large overlap with the metal orbitals compared with the overlap of the π orbitals. The same situation is found in Ni(CO)4. Therefore, the CDA method should only be applied to the investigation trends.
AB - Charge decomposition analysis (CDA) has been applied to study the interaction of CO and NH3 on several metal surfaces. For NH3 chemisorption, CDA predicts a large donation from the NH3 lone pair to the surface and a vanishing contribution for the backdonation. However, for CO chemisorption, CDA predicts the σ-donation to be larger than the π-backdonation, contrary to other methods. CDA overestimates the extent of the σ-donation because of its large overlap with the metal orbitals compared with the overlap of the π orbitals. The same situation is found in Ni(CO)4. Therefore, the CDA method should only be applied to the investigation trends.
UR - http://www.scopus.com/inward/record.url?scp=0043189247&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00160-3
DO - 10.1016/S0009-2614(00)00160-3
M3 - 文章
AN - SCOPUS:0043189247
SN - 0009-2614
VL - 320
SP - 222
EP - 228
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -