Preferable orientation of spherical fullerene inside boron nitride nanotubes

Abstract

We provide a systematic analytical method for preferable orientation calculations of spherical fullerenes in single-walled boron nitride nanotubes. Based on the reaction energy calculations, both the minimum entering radii and the energetically favorable radii for encapsulating C(60), C(80) and C(180) molecules in boron nitride nanotubes have been proposed. The van der Waals energy as a function of the various orientations of the encapsulated fullerene molecule is shown by a potential contour map, from which we find that the low-energy state appears in the symmetry axis orientation of the encapsulated fullerene molecules with a different size. We thus propose a new systematic analytical method for optimal orientation predictions of spherical fullerenes in the confinement condition, which is based on the symmetry axis but not the method proposed in previous literature, such as using pentagons, double-bonds, and hexagons to analyze the preferable orientation of confined C(60). Our results show that the C(60) molecule in boron nitride nanotubes exhibits three lowest energy states corresponding to the five-, two- and three-fold axis orientations in three radii intervals, while only two preferable orientations-the five- and three-fold axis orientations have been observed for encapsulated C(80) and C(180) molecules.

Stable single helical C- and I-chains inside single-walled carbon nanotubes

“…[31] Such an interaction potential has been previously used to describe the C n -peapod system. [32][33][34][35][36][37][38][39][40][41][42][43][44] x y o r The calculation is described in the following steps. First, we take R T as a variable that ranges from 5.5 Å to 10 Å for C-chains (or 6.0 Å to 10 Å for I-chains) with a step size of ∆R T = 0.1 Å.…”

The structure and dynamics analysis of one-dimension confined C3V symmetrical C60H18 molecules in single-wall carbon nanotube

“…24 The force field includes van der Waals, bond stretch, bond angle bend, inversion and torsion terms, and is widely used in studying structural and dynamical properties of fullerene compounds. 25,26 To study the suitable tube diameter and the molecular preferable orientation, we put one single C 60 H 18 molecule inside a SWCNT. As shown in Fig.…”

Preferable Orientations of Interacting C 60 Molecules inside Single Wall Boron Nitride Nanotubes

“…For the C 60 @BNTs peapod system, the preferable orientation calculation analysis has only been performed by using the single-molecule model up to now. [33] Thus it is interesting to take a further analysis for searching for the more reasonable orientations of encapsulated C 60 molecules in SWBNTs by using the effective two-molecular model. Here the two-molecule model is constructed to study the orientation behaviors of encapsulated C 60 molecules inside the SWBNTs.…”