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

2016 ◽  
Vol 18 (46) ◽  
pp. 31670-31679 ◽  
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.

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

2011 ◽  
Vol 14 ◽  
pp. 139-142 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Tetsuji Iyama ◽  
Shigeaki Abe
Keyword(s):  
Hydroxyl Radical ◽  
Fullerene C60 ◽  
Dft Study

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

RSC Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 853-862 ◽  
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).

scholarly journals A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule

2010 ◽  
Vol 17 (5) ◽  
pp. 1035-1040 ◽  
Author(s):  
Irineo Pedro Zaragoza ◽  
Jaime Vergara ◽  
Liliana Pérez-Manríquez ◽  
Roberto Salcedo
Keyword(s):  
Addition Reaction ◽  
Fullerene C60 ◽  
Dft Study

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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