Molecular dynamics simulation of the oscillatory behaviour and vibrational analysis of an adamantane molecule encapsulated in a single-walled carbon nanotube

ABSTRACT

In this study, we employed classical molecular dynamics to simulate the encapsulation and examine the dynamical behaviour of an adamantane molecule inside a single-walled carbon nanotube. As a result, we found that the critical and optimal diameters of the tube for molecular encapsulation were about 9.5 and 10.86 Å, respectively, and that the speed of encapsulation mainly depended on tube’s diameter. Furthermore, the encapsulated adamantane molecule exhibited irregular motion and frequent collisional motion along the tube’s longitudinal axis and on the tube’s cross-sectional plane, respectively. In addition, we examined the influence of the tube diameter and temperature on the mean free path and average collisional frequency of the molecule’s motion. Lastly, the influence of the host–guest interaction on the systematic vibrational optic mode was studied using density functional theory calculation.

KEYWORDS:

• Peapod
• nanotube
• adamantane

PACS:

• 61.46.-w
• 61.46.Fg
• 71.15.Pd
• 67.30.ef

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported financially by the National Natural Science Foundation of China [Nos 11504150, 51320105007], the Program for Changjiang Scholars and Innovative Research Team in University [IRT1132], the National Science Associated Funding (NSAF, Grant No. U1530402), the Science Challenging Program [Grant No. JCKY2016212A501], the Postdoctoral Science Foundation [2015M572499] and the Scientific Research General Project of the Education Department of the Liaoning Province [No. 2015233].