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- W2049083721 abstract "Abstract The structures and intermolecular forces between sodium ion (Na+) encapsulated in single walled carbon nanotube M+@SWCNT have been investigated by density function theory (DFT) calculations to elucidate the nature of the interaction between Na+ and SWCNT. Influence of Na+ encapsulated on electronic properties of SWCNT such as Mulliken charges, bond lengths and HOMO and LUMO energies are computed. For getting more details about the interaction between Na+ and SWCNT their interaction energy was calculated that was equal to −232.77 kJ/mol. In addition, molecular dynamic (MD) simulation has performed to determine the diffusion process of the Na+ cation on the SWCNT." @default.
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- W2049083721 date "2013-03-15" @default.
- W2049083721 modified "2023-10-06" @default.
- W2049083721 title "Computational Studies on Na+-encapsulated in Single Walled Carbon Nanotube (M+@SWCNT), Molecular Dynamics and DFT Approaches" @default.
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- W2049083721 doi "https://doi.org/10.1080/1536383x.2011.588805" @default.
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