A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C60 as anodes in Mg-ion batteries

Esmail Vessally; Ibon Alkorta; Sheida Ahmadi; Robab Mohammadi; Akram Hosseinian

doi:10.1039/c8ra06031b

A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C60 as anodes in Mg-ion batteries

RSC Advances ◽

10.1039/c8ra06031b ◽

2019 ◽

Vol 9 (2) ◽

pp. 853-862 ◽

Cited By ~ 6

Author(s):

Esmail Vessally ◽

Ibon Alkorta ◽

Sheida Ahmadi ◽

Robab Mohammadi ◽

Akram Hosseinian

Keyword(s):

Fullerene C60 ◽

Dft Study

In this article, we studied the interactions between Mg atom and Mg2+ ion and four nanostructures, including a nanocone, nanotube (4,0), nanosheet, and C60 nanocage, to obtain the cell voltages (V) for Mg-ion batteries (MIBs).

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Noncovalent interactions of amino acids with fullerene C60: A dispersion-corrected DFT study

Fullerenes Nanotubes and Carbon Nanostructures ◽

10.1080/1536383x.2016.1163687 ◽

2016 ◽

Vol 24 (6) ◽

pp. 371-379 ◽

Cited By ~ 5

Author(s):

Vladimir A Basiuk ◽

Efrain González-Luciano

Keyword(s):

Amino Acids ◽

Noncovalent Interactions ◽

Fullerene C60 ◽

Dft Study

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3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study

Computational Chemistry Methods ◽

10.1515/9783110631623-003 ◽

2020 ◽

pp. 25-46

Keyword(s):

Fullerene C60 ◽

Dft Study

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DFT study on the interaction of Fullerene (C60) with hydroxyl radical (OH)

Physics Procedia ◽

10.1016/j.phpro.2011.05.027 ◽

2011 ◽

Vol 14 ◽

pp. 139-142 ◽

Cited By ~ 10

Author(s):

Hiroto Tachikawa ◽

Tetsuji Iyama ◽

Shigeaki Abe

Keyword(s):

Hydroxyl Radical ◽

Fullerene C60 ◽

Dft Study

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Complexation of free-base and 3d transition metal(II) phthalocyanines with fullerene C60: A dispersion-corrected DFT study

Fullerenes Nanotubes and Carbon Nanostructures ◽

10.1080/1536383x.2017.1325363 ◽

2017 ◽

Vol 25 (7) ◽

pp. 410-416 ◽

Cited By ~ 7

Author(s):

Vladimir A. Basiuk ◽

Elena V. Basiuk

Keyword(s):

Transition Metal ◽

Fullerene C60 ◽

Dft Study ◽

Free Base

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Noncovalent interactions of nucleic acid bases with fullerene C60 and short carbon nanotube models: a dispersion-corrected DFT study

Molecular Simulation ◽

10.1080/08927022.2016.1246735 ◽

2016 ◽

Vol 43 (3) ◽

pp. 205-212 ◽

Cited By ~ 4

Author(s):

Vladimir A. Basiuk ◽

Arturo Andrade-Salas

Keyword(s):

Carbon Nanotube ◽

Nucleic Acid ◽

Noncovalent Interactions ◽

Fullerene C60 ◽

Dft Study ◽

Nucleic Acid Bases ◽

Short Carbon

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Carbon-nanorings ([10]CPP and [6]CPPA) as fullerene (C60 and C70) receptors: a comprehensive dispersion-corrected DFT study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06209a ◽

2016 ◽

Vol 18 (46) ◽

pp. 31670-31679 ◽

Cited By ~ 18

Author(s):

Iván González-Veloso ◽

Jesús Rodríguez-Otero ◽

Enrique M. Cabaleiro-Lago

Keyword(s):

Fullerene C60 ◽

Dft Study ◽

Carbon Nanorings

The good performance of [10]CPP for catching fullerenes C60 and C70 is made clear. The largest complexation energy corresponds to the C70@[10]CPP complex: −53.32 kcal mol−1 at the B97-D2/def2-TZVP level.

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