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Atomistic Simulation of Mechanical Properties of Au32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory

Latimi, M. / Ghorbanzadeh Ahangari, M. / Jahanshahi, M.

This study investigates the effect of encapsulating a golden fullerene ( ${Au}_{32}$ ) cluster on the mechanical properties of a single-walled carbon nanotube (SWCNT) and a boron-nitride nanotube (BNNT). First, the geometrical parameters of the nanopeapods were optimized using the density functional theory (DFT) method. The DFT results demonstrated that the strength of interaction between the ${Au}_{32}$ cage and a BNNT was stronger than that between the ${Au}_{32}$ cage and SWCNT. The molecular dynamics (MD) method was then applied to calculate mechanical properties such as Young’s modulus, failure stress, and failure strain using a stress–strain plot. The mechanical results indicated that encapsulating the ${Au}_{32}$ cluster reduced the Young’s modulus and failure stress of both a SWCNT and BNNT, whereas the failure strain did not observably change. To validate these results, a $C_{60}$ cage was inserted inside an SWCNT in the most exothermic situation. The MD calculation indicated that, similar to the effect of ${Au}_{32}$ in the ${Au}_{32}$ -nanotube peapod, $C_{60}$ reduced the mechanical properties of the SWCNT.

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Atomistic Simulation of Mechanical Properties of Au32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory

Latimi, M. / Ghorbanzadeh Ahangari, M. / Jahanshahi, M.

This study investigates the effect of encapsulating a golden fullerene ( ${Au}_{32}$ ) cluster on the mechanical properties of a single-walled carbon nanotube (SWCNT) and a boron-nitride nanotube (BNNT). First, the geometrical parameters of the nanopeapods were optimized using the density functional theory (DFT) method. The DFT results demonstrated that the strength of interaction between the ${Au}_{32}$ cage and a BNNT was stronger than that between the ${Au}_{32}$ cage and SWCNT. The molecular dynamics (MD) method was then applied to calculate mechanical properties such as Young’s modulus, failure stress, and failure strain using a stress–strain plot. The mechanical results indicated that encapsulating the ${Au}_{32}$ cluster reduced the Young’s modulus and failure stress of both a SWCNT and BNNT, whereas the failure strain did not observably change. To validate these results, a $C_{60}$ cage was inserted inside an SWCNT in the most exothermic situation. The MD calculation indicated that, similar to the effect of ${Au}_{32}$ in the ${Au}_{32}$ -nanotube peapod, $C_{60}$ reduced the mechanical properties of the SWCNT.

Atomistic Simulation of Mechanical Properties of Au32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory

Latimi, M. / Ghorbanzadeh Ahangari, M. / Jahanshahi, M.

This study investigates the effect of encapsulating a golden fullerene ( ${Au}_{32}$ ) cluster on the mechanical properties of a single-walled carbon nanotube (SWCNT) and a boron-nitride nanotube (BNNT). First, the geometrical parameters of the nanopeapods were optimized using the density functional theory (DFT) method. The DFT results demonstrated that the strength of interaction between the ${Au}_{32}$ cage and a BNNT was stronger than that between the ${Au}_{32}$ cage and SWCNT. The molecular dynamics (MD) method was then applied to calculate mechanical properties such as Young’s modulus, failure stress, and failure strain using a stress–strain plot. The mechanical results indicated that encapsulating the ${Au}_{32}$ cluster reduced the Young’s modulus and failure stress of both a SWCNT and BNNT, whereas the failure strain did not observably change. To validate these results, a $C_{60}$ cage was inserted inside an SWCNT in the most exothermic situation. The MD calculation indicated that, similar to the effect of ${Au}_{32}$ in the ${Au}_{32}$ -nanotube peapod, $C_{60}$ reduced the mechanical properties of the SWCNT.

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Title:

Atomistic Simulation of Mechanical Properties of Au32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory

Contributors:

Latimi, M. (author) / Ghorbanzadeh Ahangari, M. (author) / Jahanshahi, M. (author)

Published in:

Journal of Engineering Mechanics ; 144

Publication date:

2018-09-22

ISSN:

0733-9399 , 1943-7889

DOI:

https://doi.org/10.1061/(ASCE)EM.1943-7889.0001541

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

Unknown

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