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On the Domain Structure of Spin Density on Hexagulene Polyaromatic Hydrocarbon Clusters

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The hexagulene polyaromatic hydrocarbons clusters C96H24, C150H30, C216H36, C294H42, C384H48, C486H54 are quantum chemically simulated in spin-symmetry broken states with spin projection Sz = 0, 1, . . . , 7. The data obtained shows that formation of domains of spin activity is observed in non-zero Sz states upon growth of the hexagulene size.
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Keywords: CARBON CLUSTERS; COMPUTER SIMULATION; NANODOTS; POLYAROMATIC HYDROCARBONS; SPIN DOMAINS

Document Type: Research Article

Publication date: 2010-06-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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