caa a22 4500 605487987 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1651-5 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1651-5 Lateral interaction and spectroscopic constants of CO adsorbed on ZnO [Elektronische Daten] [Ítalo de Lima, José Politi, Ricardo Gargano, João Martins] The adsorption of carbon monoxide on a six-layer supercell ZnO( $$10\bar{1}0$$ 10 1 ¯ 0 ) was studied using DFT with periodic methodology, PW91 as functional and plane waves as basis set. Furthermore, vibrational energies and spectroscopic constants for the Zn-C interaction were determined. The geometric parameters of adsorbed CO are in accordance with available experimental and theoretical data. Carbon monoxide adsorption sites as a function of coverage were also studied, showing CO vibrational frequency decrease with coverage increases in agreement with experimental results. The adsorption energy shows a decrease with coverage, from 60.9 to 50.8kJmol−1, which is supported by experimental data. Structural analyses indicated that the change found in the adsorption energy and the associated frequency shift is explained by the surface relaxation upon adsorption. We have reported the calculated spectroscopic constants for CO adsorption, for the first time in the literature. Vibrational frequency found from potential energy curve has the same behavior of adsorption energies. Density of states analysis of CO adsorption also showed agreement with experimental results. A decrease of 4σ-5σ gap was obtained, resulting from the stabilization of both peaks in agreement with experimental results. Springer-Verlag Berlin Heidelberg, 2015 Zinc oxide nationallicence DFT nationallicence Plane waves nationallicence Spectroscopic constants nationallicence Nonpolar surface nationallicence de Lima Ítalo Instituto de Química, Universidade de Brasília, Asa Norte, CP 4478, 70904-970, Brasília, DF, Brazil aut Politi José Instituto de Química, Universidade de Brasília, Asa Norte, CP 4478, 70904-970, Brasília, DF, Brazil aut Gargano Ricardo Instituto de Física, Universidade de Brasília, CP 4455, 70919-970, Brasília, DF, Brazil aut Martins João Instituto de Química, Universidade de Brasília, Asa Norte, CP 4478, 70904-970, Brasília, DF, Brazil aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-8 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1651-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1651-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- de Lima Ítalo Instituto de Química, Universidade de Brasília, Asa Norte, CP 4478, 70904-970, Brasília, DF, Brazil aut NATIONALLICENCE 700 1- Politi José Instituto de Química, Universidade de Brasília, Asa Norte, CP 4478, 70904-970, Brasília, DF, Brazil aut NATIONALLICENCE 700 1- Gargano Ricardo Instituto de Física, Universidade de Brasília, CP 4455, 70919-970, Brasília, DF, Brazil aut NATIONALLICENCE 700 1- Martins João Instituto de Química, Universidade de Brasília, Asa Norte, CP 4478, 70904-970, Brasília, DF, Brazil aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-8 1432-881X 134:4<1 2015 134 214