Electronic structure of a (12, 0) carbon nanotube encapsulated with crystalline potassium

But'ko, V. G.; Gusev, А. А.; Shevtsova, T. N.; Pashkevich, Yu. G.

doi:10.1063/1.3266920

Cited by 6 publications

(2 citation statements)

References 20 publications

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“…26,27 It is interesting to note that the radius of the "zigzag" (12,0) NTs, which is close to the radius of the (8,4) NT, remains virtually unchanged during the optimization-it only changes from 4.697 to 4.700 Å . 28 Thus, it turns out that not only the radius of the NT, but also its chirality is important for the optimization of the structure. All the perfect NT of the family (n,n/2) that are considered here are semiconductors (Table 1, column 4).…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

Structural, electronic and magnetic properties of chiral nanotubes filled with a linear chain of iron

Boutko

Gusev

Shevtsova

et al. 2014

Low Temperature Physics

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Density-functional calculations of the electronic structure of (n,n/2) chiral carbon nanotubes filled with a linear chain of Fe atoms were conducted for the first time. It was found that upon encapsulating a chain of Fe atoms, the initially semiconducting nanotubes Fe5@(4,2), Fe5@(6,3) and Fe5@(8,4) became metallic. In the case of the Fe5@(8,4) structure, only the iron chain was conductive. All the considered nanotubes maintained large energy of the magnetic anisotropy, which is characteristic for a free linear chain of iron atoms. The magnetic moment on an iron atom was found to vary nonmonotonically with increasing the chiral index n; for the Fe5@(6,3) nanotube, the magnetic moment reached that of a free linear chain of iron atoms.

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Section: Structural and Electronic Propertiesmentioning

confidence: 99%

Structural, electronic and magnetic properties of chiral nanotubes filled with a linear chain of iron

Boutko

Gusev

Shevtsova

et al. 2014

Low Temperature Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…As a result, the absorption spectra of doped and undoped tubes differ substantially. The main change in the electronic structure is shifts of energy bands caused by Fermi level elevation [12,13]. Various ions differently interact with the surface of CNTs [14], and ion specific effects of the dynamics of water and ions are minimum compared with water [15].…”

Section: Introductionmentioning

confidence: 99%