Rights accessRestricted access - publisher's policy
The interaction of molecular oxygen with the Cu(1 0 0) surface has been studied by using both Hartree–Fock and density functional methods in the framework of the cluster model approach. In this study, we have used the Cu8(6,2) cluster in order to simulate the O2 molecular adsorption on different high symmetry chemisorption sites (top–top, bridge–fourfold, bridge–top, fourfold–fourfold) on the Cu(1 0 0) surface. High level non-local density functional (NLSD) computations indicate that the more stable chemisorption site is the bridge–bridge followed by the top–top, bridge–top and bridge–fourfold ones. The calculated 1s O XPS shifts are in good agreement with the experimental indications.
CitationTorras, J. [et al.]. Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree¿Fock and density functional study. "Journal of molecular catalysis A. Chemical", 20 Febrer 2001, vol. 167, núm. 1-2, p. 109-113.
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder. If you wish to make any use of the work not provided for in the law, please contact: firstname.lastname@example.org