Methane storage capacity of carbon fullerenes and their mechanical and electronic properties: Experimental and theoretical study

The storage capacity of carbon fullerenes with confined methane molecules was investigated by means of DFT. Based on our calculations; C60 and C84 fullerenes with one methane molecule can form a stable complex. The binding energy of C60@1CH4 and C84@1CH4 was negative and equals to-0.638 eV and −0.55...

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Bibliographic Details
Published in:Materials chemistry and physics 2018-06, Vol.211, p.192-199
Main Authors: Mohajeri, R., Jahanshahi, M., Ahangari, M. Ghorbanzadeh
Format: Article
Language:English
Subjects:
Binding energy
Buckminsterfullerene
Carbon
DFT
Electronic properties
Energy gap
Fullerenes
Mechanical properties
Methane
Methane molecule
Modulus of elasticity
Molecular chains
Molecular structure
Storage capacity
Storage stability
Temperature
Young's modulus
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Summary:The storage capacity of carbon fullerenes with confined methane molecules was investigated by means of DFT. Based on our calculations; C60 and C84 fullerenes with one methane molecule can form a stable complex. The binding energy of C60@1CH4 and C84@1CH4 was negative and equals to-0.638 eV and −0.5593 eV, respectively. C180 with twelve confined methane molecules has a stable structure. However, C180 tends to store just six methane molecules and the binding energy for the 6CH4@C180 complex was minimal (−0.256 eV). Regarding obtained results on the electronic properties, the values of the energy gap for 1CH4@C60, 1CH4@C84 and 6CH4@C180 complexes were 1.1 eV, 0.87 eV and 0.94 eV, respectively. We have also studied the mechanical properties of C60, C84, 1CH4@C60 and 6CH4@C180 by the use of DFT and experimental procedure. Moreover, the stability of 1CH4@C60 and 6CH4@C180 complexes was studied in the temperature range between 300 K and 1200 K. We found that the complex structures were slightly distorted and the values of Young's modulus of them with increasing in the temperature value decreased significantly. •DFT study on methane storage capacity of carbon fullerenes.•The effect of fullerene diameter was investigated.•Mechanical properties was investigated using DFT calculation and AFM analysis.•Three different temperature was selected to examine the trend of Young's modulus.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2018.02.033