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Theoretical study of nitrogen monoxide adsorption on small Six (x = 3-5) clusters
, Article Molecular Physics ; Volume 109, Issue 2 , 2011 , Pages 229-237 ; 00268976 (ISSN) ; Gobal, F ; Sharif University of Technology
2011
Abstract
Theoretical study of nitrogen monoxide adsorption on small Six (x = 3-5) clusters has been carried out using the advanced hybrid meta-density functional method of Truhlar (MPW1B95). MG3 semi-diffuse basis sets were employed to improve the results. The geometry, adsorption energy, natural bond orbital charge, natural population analysis (NPA)-derived spin density and vibrational frequency of NO adsorption on all optimized nanoclusters were investigated. Also using the NPA, we have investigated the change of bond orders through adsorption. It has been found that NO is capable of making n-centre bonds (n = 1-4) from the nitrogen side but bonds to one site from the oxygen end. In the later case...
Adsorption and dissociation of hydrogen peroxide on small Pd xM3-x (M = Pt, Cu; X = 1-3) clusters: A hybrid density functional study
, Article Molecular Physics ; Volume 109, Issue 14 , May , 2011 , Pages 1797-1804 ; 00268976 (ISSN) ; Gobal, F ; Arab, R ; Sharif University of Technology
2011
Abstract
The adsorption and dissociation of H2O2 on small PdxM3-x (M=Pt, Cu; x = 1-3) clusters is investigated using the B3PW91 hybrid density functional method. Natural bond orbitals are analysed to obtain partial charges on atoms, dipole moments, bond orders, and hybrid orbitals of the PdxM3-x-H2O2 systems. The calculated adsorption energies are in the range of -0.32 to -2.12 eV. Generally, H2O2 adsorbs on top positions through one of its oxygen atoms and only in a few cases reacts with the cluster through both oxygen and hydrogen sides. In the latter case the cluster sites which are negatively charged interact with the hydrogen atoms. Interestingly, on the triplet Pd2Pt cluster, H2O2 dissociates...