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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 6
BKCSDE 33(6)
June 20, 2012 

Adsorption of O Atom on Cr (100), (110), (111), and (211) Surfaces: An 5-Parameter Morse Potential Method Study
Ling-Li Han, Tao Liu*
O-Cr system, 5-MP, Surfaces, Adsorption, Frequency
The 5-parameter Morse potential (5-MP) method for the interaction between O atom and Cr surfaces is constructed in the present work. The adsorption of O on Cr (100), (110), (111), and (211) surfaces are studied with 5-MP in detail. The fourfold hollow site of the Cr (100) surface is favored for O atom. On Cr (110), quasithreefold site is favored with the parallel frequencies (the frequencies of O atom paralleling the metal surface) of 342 and 538 cm−1, and perpendicular frequency (the frequency of O atom perpendicular to the metal surface) at 526 cm−1. On Cr (111), the most favored mode for O atom is found to be the quasi-threefold site with the perpendicular frequency at 553 cm−1 and the parallel frequencies at 253 and 399 cm−1. According to our calculation results, we speculate the most preferred mode for O adsorption on Cr (211) surface is the quasithreefold site with the perpendicular frequency at 583 cm−1 and the parallel frequencies at 449 and 185 cm−1.
1867 - 1872
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