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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 Kekule structure corresponding to the ground state of the (8,8) nanotube. Nanotube axis is shown by the dashed line.
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Figure 1: Calculated Kekule structure corresponding to the ground state of the (8,8) nanotube. Nanotube axis is shown by the dashed line.

Mentions: The possibility of Peierls transition in carbon nanotubes was first considered in [4]. As a result of this transition, armchair nanotubes become semiconducting at low temperature, and Peierls distortions lead to the Kekule structure (see Figure 1) with two essentially different C-C bond lengths and a triple translational period (three times more hexagons in the translational unit cell). In previous studies, the Peierls gap [5-7] and the temperature of the transition to the metallic phase with equal C-C bond lengths [4,5,8] were estimated. Recently, the Kekule structure was calculated for the ground state of an infinite armchair (5,5) nanotube by PM3 semiempirical molecular orbital calculations [9]. It was shown that, for the (5,5) nanotube, the difference between C-C bond lengths for semiconducting phase is 0.03 Å, whereas the difference between nonequivalent C-C bond lengths for metallic phase is only 0.006 Å [9].


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 Kekule structure corresponding to the ground state of the (8,8) nanotube. Nanotube axis is shown by the dashed line.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 1: Calculated Kekule structure corresponding to the ground state of the (8,8) nanotube. Nanotube axis is shown by the dashed line.
Mentions: The possibility of Peierls transition in carbon nanotubes was first considered in [4]. As a result of this transition, armchair nanotubes become semiconducting at low temperature, and Peierls distortions lead to the Kekule structure (see Figure 1) with two essentially different C-C bond lengths and a triple translational period (three times more hexagons in the translational unit cell). In previous studies, the Peierls gap [5-7] and the temperature of the transition to the metallic phase with equal C-C bond lengths [4,5,8] were estimated. Recently, the Kekule structure was calculated for the ground state of an infinite armchair (5,5) nanotube by PM3 semiempirical molecular orbital calculations [9]. It was shown that, for the (5,5) nanotube, the difference between C-C bond lengths for semiconducting phase is 0.03 Å, whereas the difference between nonequivalent C-C bond lengths for metallic phase is only 0.006 Å [9].

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