A molecular mechanics approach for the vibration of single-walled carbon nanotubes

R Chowdhury; S Adhikari; C Y Wang; FL Scarpa

doi:10.1016/j.commatsci.2010.03.020

A molecular mechanics approach for the vibration of single-walled carbon nanotubes

R Chowdhury, S Adhikari, C Y Wang, FL Scarpa

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137 Citations (Scopus)

Abstract

We investigate the vibrational properties of zigzag and armchair single-wall carbon nanotubes (CNTs) using the molecular mechanics approach. The natural frequencies of vibration and their associated intrinsic vibration modes are obtained. The simulations are carried out for four types of zigzag nanotubes (5, 0), (6, 0), (8, 0), (10, 0) and three types of armchair nanotubes (3, 3), (4, 4), (6, 6). The universal force field potential is used for the molecular mechanics approach. The first five natural frequencies are obtained for aspect ratios ranging from 5 to 20. The results indicate that the natural frequencies decrease as the aspect ratios increase. The results follow similar trends with results of previous studies for CNTs using structural mechanics approach. (C) 2010 Elsevier B.V. All rights reserved.

Translated title of the contribution	A molecular mechanics approach for the vibration of single-walled carbon nanotubes
Original language	English
Pages (from-to)	730 - 735
Journal	Computational Materials Science
Volume	48
DOIs	https://doi.org/10.1016/j.commatsci.2010.03.020
Publication status	Published - 2010

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title = "A molecular mechanics approach for the vibration of single-walled carbon nanotubes",

abstract = "We investigate the vibrational properties of zigzag and armchair single-wall carbon nanotubes (CNTs) using the molecular mechanics approach. The natural frequencies of vibration and their associated intrinsic vibration modes are obtained. The simulations are carried out for four types of zigzag nanotubes (5, 0), (6, 0), (8, 0), (10, 0) and three types of armchair nanotubes (3, 3), (4, 4), (6, 6). The universal force field potential is used for the molecular mechanics approach. The first five natural frequencies are obtained for aspect ratios ranging from 5 to 20. The results indicate that the natural frequencies decrease as the aspect ratios increase. The results follow similar trends with results of previous studies for CNTs using structural mechanics approach. (C) 2010 Elsevier B.V. All rights reserved.",

author = "R Chowdhury and S Adhikari and Wang, \{C Y\} and FL Scarpa",

year = "2010",

doi = "10.1016/j.commatsci.2010.03.020",

language = "English",

volume = "48",

pages = "730 -- 735",

journal = "Computational Materials Science",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - A molecular mechanics approach for the vibration of single-walled carbon nanotubes

AU - Chowdhury, R

AU - Adhikari, S

AU - Wang, C Y

AU - Scarpa, FL

PY - 2010

Y1 - 2010

N2 - We investigate the vibrational properties of zigzag and armchair single-wall carbon nanotubes (CNTs) using the molecular mechanics approach. The natural frequencies of vibration and their associated intrinsic vibration modes are obtained. The simulations are carried out for four types of zigzag nanotubes (5, 0), (6, 0), (8, 0), (10, 0) and three types of armchair nanotubes (3, 3), (4, 4), (6, 6). The universal force field potential is used for the molecular mechanics approach. The first five natural frequencies are obtained for aspect ratios ranging from 5 to 20. The results indicate that the natural frequencies decrease as the aspect ratios increase. The results follow similar trends with results of previous studies for CNTs using structural mechanics approach. (C) 2010 Elsevier B.V. All rights reserved.

AB - We investigate the vibrational properties of zigzag and armchair single-wall carbon nanotubes (CNTs) using the molecular mechanics approach. The natural frequencies of vibration and their associated intrinsic vibration modes are obtained. The simulations are carried out for four types of zigzag nanotubes (5, 0), (6, 0), (8, 0), (10, 0) and three types of armchair nanotubes (3, 3), (4, 4), (6, 6). The universal force field potential is used for the molecular mechanics approach. The first five natural frequencies are obtained for aspect ratios ranging from 5 to 20. The results indicate that the natural frequencies decrease as the aspect ratios increase. The results follow similar trends with results of previous studies for CNTs using structural mechanics approach. (C) 2010 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.commatsci.2010.03.020

DO - 10.1016/j.commatsci.2010.03.020

M3 - Article (Academic Journal)

VL - 48

SP - 730

EP - 735

JO - Computational Materials Science

JF - Computational Materials Science

ER -

A molecular mechanics approach for the vibration of single-walled carbon nanotubes

Abstract

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