Issue 4, 2013
From the journal:

Physical Chemistry Chemical Physics

The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohorns†

Sylwester Furmaniak,a   Artur P. Terzyk,*a   Katsumi Kaneko,*b   Piotr A. Gauden,a   Piotr Kowlaczykc  and  Tsutomu Itohd  

* Corresponding authors

a N. Copernicus University, Department of Chemistry, Physicochemistry of Carbon Materials Research Group, Gagarin Street 7, 87-100 Toruń, Poland
E-mail: aterzyk@chem.uni.torun.pl
Web: http://www.chem.uni.torun.pl/~aterzyk/
Fax: +48 (56) 654-24-77
Tel: +48 (56) 611-43-71

b Research Center for Exotic Nanocarbons, Shinshu University, Wakasato 4-17-1, Nagano 380-8553, Japan
E-mail: kkaneko@shinshu-u.ac.jp
Web: http://www.shinshu-u.ac.jp/project/encs/english/team/kaneko/
Fax: +81 (26) 269-57-37
Tel: +81 (26) 269-57-43

c Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology, P.O. Box U1987, Perth, 6845 Western Australia, Australia

d Chemical Analysis Center, Chiba University, 1-33 Yayoi, Inage, Chiba, Japan

Abstract

A new modelling-aided approach for the atomistic model of single walled carbon nanohorn (SWNH) creation is presented, based on experimental evidence, on realistic potential of carbon–carbon interactions and on molecular simulations. A new model of SWNHs is next used to predict Ar adsorption properties and to check the molecular fundamentals of the adsorption mechanism. The influence of the apex angle value, nanohorn diameter and nanohorn length on the shapes of isotherms, enthalpy, high resolution αs-plots and adsorption potential distribution curves is checked. Finally the comparison with new experimental Ar adsorption results is shown and the conclusions on the porosity of real SWNH aggregates are given.

Graphical abstract: The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohorns

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Article information

DOI
https://doi.org/10.1039/C2CP43371K
Article type
Paper
Submitted
25 Sep 2012
Accepted
14 Nov 2012
First published
28 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 1232-1240

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The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohorns

S. Furmaniak, A. P. Terzyk, K. Kaneko, P. A. Gauden, P. Kowlaczyk and T. Itoh, Phys. Chem. Chem. Phys., 2013, 15, 1232 DOI: 10.1039/C2CP43371K

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