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• W2318597560 endingPage "9242" @default.
• W2318597560 startingPage "9235" @default.
• W2318597560 abstract "On the basis of density functional theory calculations, we study the electronic and magnetic properties of an iron phthalocyanine (FePc) nanosheet (FePcNST) and its derivatives, nanoribbons (FePcNRs) and nanotubes (FePcNTs). The GGA+U+SOC calculations reveal that the interesting in-plane magnetic anisotropy comes from unquenched in-plane orbital moments for FePcNST. The calculations indicate that the most stable antiferromagnetic (AFM) ordering for FePcNRs is G-type AFM, which is independent of the ribbon width. In addition, FePcNTs with radii larger than 10 Å are thermodynamically and thermally stable and can be rolled up from the FePcNST with only several millielectronvolts energy cost. Interestingly, the most stable AFM types of FePcNTs highly depend on the number of Fe ions (odd or even) on the circumference. These results may shed useful light on further experimental and theoretical studies on the organometallic nanosheet and its one-dimensional derivatives." @default.
• W2318597560 created "2016-06-24" @default.
• W2318597560 creator A5058560074 @default.
• W2318597560 creator A5076428594 @default.
• W2318597560 creator A5091789338 @default.
• W2318597560 date "2012-04-11" @default.
• W2318597560 modified "2023-09-23" @default.
• W2318597560 title "Polymeric Fused-Ring Type Iron Phthalocyanine Nanosheet and Its Derivative Ribbons and Tubes" @default.
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• W2318597560 doi "https://doi.org/10.1021/jp209094s" @default.
• W2318597560 hasPublicationYear "2012" @default.
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