First Principles Study of Water Monomer Adsorption on Charged Fe(110) Surface

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Abstract:

In order to clarify the binding site and orientation of H2O monomer on Fe(110) surfaces with different charges, the potential dependent adsorption of water monomer over charged Fe(110) surface has been studied using first principles method. The results indicate that H2O molecular prefers to special orientation on the surface with different charges. In addition, the internal structure of H2O molecule deforms deeply due to different adsorption effect. The adsorption process is an exothermic and endothermic process for the surface with positive and negative charges, respectively. The covalence function is the dominant interaction in this adsorption system.

Keywords: FIRST PRINCIPLES; IRON SURFACE; WATER MONOMER ADSORPTION

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2009.C126

Publication date: February 1, 2009

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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