کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1679521 | 1518639 | 2016 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study of nitrogen atoms and molecules interacting with Fe(1Â 1Â 1) surfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
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چکیده انگلیسی
We present Density functional theory (DFT) calculations for the investigation of the structural relaxation of Fe(1Â 1Â 1), as well as for the study of the interaction of nitrogen atoms and molecules with this surface. We perform spin polarized DFT calculations using VASP (Vienna Ab-initio Simulation Package) code. We use the supercell approach and up to 19 slab layers for the relaxation of the Fe(1Â 1Â 1) surface. We find a contraction of the first two interlayer distances with a relative value of Î12=-7.8% and Î23=-21.7% with respect to the bulk reference. The third interlayer distance is however expanded with a relative change of Î34=9.7%. Early experimental studies of the surface relaxation using Low Energy Electron Diffraction (LEED) and Medium Energy Ion Scattering (MEIS) showed contradictory results, even on the relaxation general trend. Our current theoretical results support the LEED conclusions and are consistent qualitatively with other recent theoretical calculations. In addition, we study the interaction energy of nitrogen atoms and molecules on the Fe(1Â 1Â 1) surface. The nitrogen atoms are adsorbed in the hollow site of the unit cell, with an adsorption energy consistent with the one found in previous studies. In addition, we find the three molecularly adsorbed states that are observed experimentally. Two of them correspond to the adsorbed molecule oriented normal to the surface and a third one corresponds to the molecule adsorbed parallel to the surface. We conclude that our results are accurate enough to be used to build a full six-dimensional potential energy surface for the N2 system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 382, 1 September 2016, Pages 105-109
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 382, 1 September 2016, Pages 105-109
نویسندگان
M.A. Nosir, L. Martin-Gondre, G.A. Bocan, R. DÃez Muiño,