Bulletin of the Korean chemical society | |
Adsorption of O Atom on Cr (100), (110), (111), and (211) Surfaces: An 5-Parameter Morse Potential Method Study | |
Tao Liu1  Ling-Li Han1  | |
关键词: O-Cr system; 5-MP; Surfaces; Adsorption; Frequency; | |
DOI : | |
学科分类:化学(综合) | |
来源: Korean Chemical Society | |
【 摘 要 】
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.
【 授权许可】
Unknown
【 预 览 】
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