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All-Electron DFT Modeling of SWCNT Growth on Iron Catalysts from Carbon Monoxide Feedstock

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Electronic and geometrical structures of Fe4Cn(CO)m (n + m ≤ 6) and their singly negatively and positively charged ions are computed using density functional theory with generalized gradient approximation. Isomers with CO bonded directly to the cluster iron atoms and bonded to a carbon atom chemisorbed on the cluster surface are optimized for the Fe4C2CO, Fe4C2(CO)2, Fe4C3CO, and Fe4C4CO series. Optimizations of a large number of differently shaped Fe4C4, Fe4C5, and Fe4C6 clusters are performed to find trends in preferable arrangement of carbon atoms, in particular, to determine the relative energetics of structures with single C atoms versus those with C2 dimers or C3 trimers. The computed total energies are used to estimate the energetics of the Boudouard disproportionation reactions Fe4Cn(CO)m + CO → Fe4Cn+1(CO)m−1 + CO2.
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Keywords: BOUDOUARD REACTION; CARBON DIMERS; CARBON TRIMERS; CO DISPROPORTIONATION; DENSITY FUNCTIONAL THEORY; IRON CATALYST

Document Type: Research Article

Publication date: May 1, 2006

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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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