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Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene.

Poklonski NA, Vyrko SA, Kislyakov EF, Hieu NN, Bubel' ON, Popov AM, Lozovik YE, Knizhnik AA, Lebedeva IV, Viet NA - Nanoscale Res Lett (2011)

Bottom Line: The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory.It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude.The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.

View Article: PubMed Central - HTML - PubMed

Affiliation: Physics Department, Belarusian State University, pr, Nezavisimosti 4, Minsk 220030, Belarus. poklonski@bsu.by.

ABSTRACT
The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8) nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.

No MeSH data available.


Related in: MedlinePlus

Calculated structure of the C20 (a) and Fe@C20 (b) fullerenes. The bond lengths are in ångströms. The distances between the carbon atoms and the fullerene centre (in ångströms) are denoted in italics. The atoms which have smaller and greater distances to the fullerene centre are shown by the open and filled circles, respectively. C2 symmetry axis is shown by the dotted line.
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Figure 2: Calculated structure of the C20 (a) and Fe@C20 (b) fullerenes. The bond lengths are in ångströms. The distances between the carbon atoms and the fullerene centre (in ångströms) are denoted in italics. The atoms which have smaller and greater distances to the fullerene centre are shown by the open and filled circles, respectively. C2 symmetry axis is shown by the dotted line.

Mentions: The calculated structures of the ground states of the C20 and Fe@C20 fullerenes are shown in Figure 2. The iron atom locates in the centre of the endofullerene. The smallest and the greatest distances between the carbon atoms and the C20 fullerene centre increase by 6 and 1%, respectively, as a result of the iron atom encapsulation.


Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene.

Poklonski NA, Vyrko SA, Kislyakov EF, Hieu NN, Bubel' ON, Popov AM, Lozovik YE, Knizhnik AA, Lebedeva IV, Viet NA - Nanoscale Res Lett (2011)

Calculated structure of the C20 (a) and Fe@C20 (b) fullerenes. The bond lengths are in ångströms. The distances between the carbon atoms and the fullerene centre (in ångströms) are denoted in italics. The atoms which have smaller and greater distances to the fullerene centre are shown by the open and filled circles, respectively. C2 symmetry axis is shown by the dotted line.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3211273&req=5

Figure 2: Calculated structure of the C20 (a) and Fe@C20 (b) fullerenes. The bond lengths are in ångströms. The distances between the carbon atoms and the fullerene centre (in ångströms) are denoted in italics. The atoms which have smaller and greater distances to the fullerene centre are shown by the open and filled circles, respectively. C2 symmetry axis is shown by the dotted line.
Mentions: The calculated structures of the ground states of the C20 and Fe@C20 fullerenes are shown in Figure 2. The iron atom locates in the centre of the endofullerene. The smallest and the greatest distances between the carbon atoms and the C20 fullerene centre increase by 6 and 1%, respectively, as a result of the iron atom encapsulation.

Bottom Line: The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory.It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude.The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.

View Article: PubMed Central - HTML - PubMed

Affiliation: Physics Department, Belarusian State University, pr, Nezavisimosti 4, Minsk 220030, Belarus. poklonski@bsu.by.

ABSTRACT
The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8) nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.

No MeSH data available.


Related in: MedlinePlus