Hostname: page-component-78c5997874-s2hrs Total loading time: 0 Render date: 2024-11-09T07:52:24.153Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab initio Computationally Generated Nanoporous Carbon and its Comparison to Experiment

Published online by Cambridge University Press:  01 February 2011

Cristina Romero ,
Ariel A. Valladares ,
R. M. Valladares ,
Alexander Valladares  and
Alipio G. Calles
Cristina Romero
Affiliation:
[email protected], Instituto de Investigaciones en Materiales, UNAM, Condensed Matter, Mexico, DF, Mexico
Ariel A. Valladares
Affiliation:
[email protected], Instituto de Investigaciones en Materiales, UNAM, Condensed Matter, Mexico, DF, Mexico
R. M. Valladares
Affiliation:
[email protected], Facultad de Ciencias, UNAM, Physics, Mexico, DF, Mexico
Alexander Valladares
Affiliation:
[email protected], Facultad de Ciencias, UNAM, Physics, Mexico, DF, Mexico
Alipio G. Calles
Affiliation:
[email protected], Facultad de Ciencias, UNAM, Physics, Mexico, DF, Mexico
Get access

Abstract

Nanoporous carbon is a widely studied material due to its potential applications in hydrogen storage or for filtering undesirable products. Most of the developments have been experimental although some simulation work has been carried out based on the use of graphene sheets and/or carbon chains and classical molecular dynamics. Here we present an application of our recently developed ab initio method [1] for the generation of group IV porous materials. The method consists in constructing a crystalline diamond supercell with 216 atoms of carbon and a density of 3.546 g/cm3, then lengthening the supercell edge to obtain a density of 1.38 g/cm3, yielding a porosity of 61.1 % in order to be able to compare with experimental results reported in the literature [2]. We then subject the resulting supercell to an ab initio molecular dynamics process at 1000 K during 295 steps. The radial distribution functions obtained are compared to experiment to discern coincidences and discrepancies.

Keywords

porosityCsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1145: Symposium MM – Application of Group IV Semiconductor Nanostructures , 2008 , 1145-MM04-27
Copyright
Copyright © Materials Research Society 2009

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Computer modeling of nanoporous materials: An ab initio novel approach for silicon and carbon, Ariel A. Valladares, Alexander Valladares and R.M. Valladares, Mater. Res. Soc. Proc. (2007) Symposium QQ, 0988-QQ09–15.Google Scholar
2. Local structure of nanoporous carbons, V. Petkov, R.G. Difrancesco, S.J.L. Billinge, M. Acharya and H.C. Foley, Phil. Mag. B 79 (1999) 1519.Google Scholar
3. Porous Materials, Process Technology and Applications, Kozo Ishizaki, Sridhar Komarneni and Makoto Nanko, Materials Technology Series, Kluwer Academic Publishers, Boston (1998), pp.181–201.Google Scholar
4. The local and surface structure of ordered mesoporous carbons from nitrogen sorption, NEXAFS and synchrotron radiation studies, M.A. Smith and R.F. Lobo, Microporous and Mesoporous Materials, 92 (2006) 81.Google Scholar
5. Imaging the atomic structure of activated carbon, Peter J. Harris, Zheng Liu and Kazu Suenaga, J. Phys.:Condens. Matter 20 (2008) 362201.Google Scholar
6. Porous amorphous carbon models from periodic Gaussian chains of amorphous polymers, A. Kumar, R.F. Lobo and N.J. Wagner, Carbon 43 (2005) 3099.Google Scholar
7. Reverse Monte Carlo studies of nanoporous carbon from TiC, P. Zetterström, S. Urbonaite, F. Lindberg, R.G. Delaplane, J. Leis and G. Svensson, J. Phys.: Condens. Matter 17 (2005) 3509.Google Scholar
8. O(N) tight-binding molecular dynamics study of amorphous carbon, C.Z. Wang, S.Y. Qiu and K.M. Ho, Comp. Mater. Sci. 7 (1997) 315.Google Scholar
9. FASTSTRUCTURE SIMULATED ANNEALING, User Guide. Release 4.0.0, San Diego, Molecular Simulations, Inc., September 1996.Google Scholar
10. Radial distribution functions of ab initio generated amorphous covalent networks, Fernando Alvarez, C.C. Díaz, Ariel A. Valladares and R.M. Valladares, Phys. Rev. B 65 (2001) 113108.Google Scholar
11. Radial Distribution Functions of Amorphous Carbon, F. Li and J.S. Lannin, Phys. Rev. Lett. 65 (1990) 1905.Google Scholar