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• W2413486548 startingPage "421" @default.
• W2413486548 abstract "Ab initio calculations of structural, electron, and magnetic properties of “armchair” carbon nanotubes (NT) encapsulated by a “zigzag” chain of Fe atoms Fe2@(n,n)m (m = 1, 2; n = 4, 5, 6, 7, 8, 9), are performed within the framework of the density functional theory. It is shown that optimizing the structure along the NT axis can significantly impact the binding energy of the NT and the Fe atom chain. It follows from the calculations that Fe2@(5,5) is the most stable of all the investigated encapsulated nanotubes. A two-fold decrease in the concentration of Fe in an encapsulated NT converts the system from exothermic to endothermic (Fe2@(5,5)m) and vice versa (Fe2@(6,6)m)). For large radii of an encapsulated NT (&gt;4.13 Å) the binding energy of the NT and the Fe atom chain goes to zero, and the magnetic moments of the Fe atoms and the deviation of the Fe atoms from the NT axis go toward analogous values of the free “zigzag” Fe atom chain." @default.
• W2413486548 created "2016-06-24" @default.
• W2413486548 creator A5001691290 @default.
• W2413486548 creator A5047727579 @default.
• W2413486548 creator A5054711510 @default.
• W2413486548 creator A5064593290 @default.
• W2413486548 date "2016-05-01" @default.
• W2413486548 modified "2023-09-23" @default.
• W2413486548 title "Encapsulating “armchair” carbon nanotubes with “zigzag” chains of Fe atoms" @default.
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• W2413486548 doi "https://doi.org/10.1063/1.4951667" @default.
• W2413486548 hasPublicationYear "2016" @default.
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