Molecular Modeling Applied For Carbon Nano Materials | ||||
| Egyptian Journal of Chemistry | ||||
| Article 11, Volume 63, Issue 12, December 2020, Page 4777-4787 PDF (654.64 K) | ||||
| Document Type: Review Articles | ||||
| DOI: 10.21608/ejchem.2020.26861.2551 | ||||
 View on SCiNiTO | ||||
| Authors | ||||
Hend Ezzat1; Medhat Ibrahim   ; Hanan Elhaes2
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| 1Nano Lab, National Research Institute of Astronomy and Geophysics (Nano NRIAG), Helwan, Cairo, | ||||
| 2Physics department, Ain shams university | ||||
| Abstract | ||||
| Molecular modeling is applying computer software to describe the molecular systems. This leads to understating many systems and structures in chemical, biological systems. Molecular modeling is now widely used in much basic as well as applied science. On the other hand, carbonaceous materials which also known as carbon nano materials have attracted interests of many researchers according to their amazing special structures and extraordinary electronic properties. So that, research on the carbon nano materials are now increasing rapidly. Accordingly, carbon nano materials are surveyed with special care to fullerene, carbon nanotubes and graphene as well as their based systems. The review include how can molecular modelling describe the physical, chemical and functionality of the carbon nano materials. The review includes the following points Introduction Molecular modeling Calculated parameters through molecular modeling Carbon nano materials Fullerene based systems CNT based systems Graphene based systems Modeling other forms of carbon Conclusion and outlook | ||||
| Keywords | ||||
| Molecular modeling; fullerene; CNT; graphene | ||||
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