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- W2050800322 abstract "Structures and magnetic properties of ${mathrm{Fe}}_{n}$ chains encapsulated in tubal carbon nanocages, ${mathrm{C}}_{10(n+1)}phantom{rule{0.3em}{0ex}}(n=1--4)$ and ${mathrm{C}}_{48}phantom{rule{0.3em}{0ex}}(n=1,2)$, are studied by means of the first-principles approach of noncollinear magnetism, in which the atomic and magnetic structures can be optimized simultaneously and self-consistently. The optimizations show that the globular capsule ${mathrm{FeC}}_{20}$ is energetically unfavorable, while the longer capsule ${mathrm{Fe}}_{n}{mathrm{C}}_{10(n+1)}$ for $n=2--4$ becomes favorable and retains the linear structure of the iron chain along the center axis of the cages. The spin magnetic moments of the $mathrm{Fe}$ atoms align in antiparallel for $n=2$ and 4 in contrast with the parallel magnetic moments in bare ${mathrm{Fe}}_{n}$ chains. These antiferromagnetic configurations are stabilized by effective antiferromagnetic interactions induced by the carbon cages, where the small magnetic moments appear in the same orientation as those of the adjacent $mathrm{Fe}$ atoms. For thicker capsules ${mathrm{Fe}}_{n}{mathrm{C}}_{48}$, $mathrm{Fe}$ atoms also settle along the center axis of the cage. Due to the decrease of interaction between $mathrm{Fe}$ and $mathrm{C}$ atoms, the parallel alignment of magnetic moments on $mathrm{Fe}$ atoms is more stabilized than the antiparallel one. For both the cages ${mathrm{C}}_{10(n+1)}$ and ${mathrm{C}}_{48}$, terminal effects play a certain role in the settlement of $mathrm{Fe}$ atoms along the center axis and the antiferromagnetic arrangement." @default.
- W2050800322 created "2016-06-24" @default.
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- W2050800322 date "2005-03-14" @default.
- W2050800322 modified "2023-10-15" @default.
- W2050800322 title "Structures and magnetic properties of iron chains encapsulated in tubal carbon nanocapsules" @default.
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- W2050800322 doi "https://doi.org/10.1103/physrevb.71.115412" @default.
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