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J. P. Perdew, K. Burke, and M. Ernzerhof, 1997. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]. Physical Re-view Letters, 78 (7):1396-1396.doi:10.1103/PhysRevLett.78.1396

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• TITLE: The STM Images of Pt (111) ()R30°/CO Surface by DFT Calculations

  AUTHORS: Hui-Xian Chen

  KEYWORDS: Pt (111) ()R30°/CO Surface; STM Image; Chemisorption

  JOURNAL NAME: Advances in Materials Physics and Chemistry, Vol.2 No.3, September 28, 2012

  ABSTRACT: In this work we have performed total-energy calculations of the chemisorption properties and STM images of Pt (111) ( × )R30°/CO Surface; STM Image; ChemisorptionR30°/CO surface by using the density functional theory (DFT) and the projector-augmented wave (PAW) method. The calculations show that carbon monoxide molecule (CO) adsorbs on FCC site in the Pt (111) ( × )R30°/ surface is energetically favored by the GGA-PBE XC-functional, this is in agreement with most of the theoretical calculations which is using different XC-functional at the most. However, these results strongly conflicted with the existing experiments. Actually the calculated work function for the FCC adsorption is quite different from the experiments while the atop one is in good agreement with experiments. We speculate that the atop adsorption for (CO is favorable for the adsorption case at the most. Furthermore, we have calculated the scanning tunneling microscopy (STM) images for both adsorption geometries and suggest that there should be existed remarkable differences in the STM images. The present work provides a faithful criterion accounting for the local surface geometry in Pt (111) ( × )R30°/CO surface from surface work functions and STM images instead of totalenergy calculations.