Abstract
Computational studies of carbon networks, from simple structures (diamond, graphite) to carbon nanotubes, are usually carried out within solid-state physics frameworks. The method of choice is density functional theory coupled with periodic orbitals: plane waves, augmented plane waves, and periodicized Gaussian functions. This chapter recapitulates available approaches and describes a test of a computational setup for further use in the ab initio molecular dynamics studies. Two DFT functionals (BLYP, PBE) coupled with the DFT-D2 dispersion corrections are tested on graphite, diamond, and bct C4 networks. Convergence of energy values with respect to the supercell size and plane-wave energy cutoff, as well as optimization of structural parameters, indicates that the PBE-D2 approach is a reasonable choice for future investigations.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Similar content being viewed by others
References
Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100
Birowska M, Milowska K, Majewski JA (2011) Van der Waals density functionals for graphene layers and graphite. Acta Phys Pol A 120:845–848
Car R, Parrinello M (1985) Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 55:2471–2474
CPMD (2012) The CPMD Consortium page. http://www.cpmd.org. Accessed 30 Nov 2012
Dion M, Rydberg H, Schröder E, Langreth DC, Lundqvist BI (2004) Van der Waals density functional for general geometries. Phys Rev Lett 92:246401
Diudea M, Szefler B (2012) Nanotube junctions and genus of multi-tori. Phys Chem Chem Phys 14:8111–8115
Gaigeot MP, Sprik M (2003) Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil. J Phys Chem B 107:10344–10358
Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–1799
Grimme S, Antony J, Ehrlich S, Krieg H (2011) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104
Grüneis A, Marsman M, Kresse G (2010) Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. J Chem Phys 133:074107
He C, Sun L, Zhang C, Peng X, Zhang K, Zhong J (2012) Phys Chem Chem Phys 14:8410–8414
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871
Humphrey W, Dalke A, Schulten K (1996) VMD – visual molecular dynamics. J Mol Graph 14:33–38
Kühne T, Krack M, Mohamed F, Parrinello P (2007) Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. Phys Rev Lett 98:066401
Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789
Marx D, Hutter J (2000) Ab initio molecular dynamics: theory and implementation. In: Grotendorst J (ed) NIC series: modern methods and algorithms of quantum chemistry proceedings, vol 3. John von Neumann Institute for Computing, Jülich, pp 329–477
Oganov AR (ed) (2010) Modern methods of crystal structure prediction. Wiley-VCH, Berlin
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868
Rudberg E, Rubensson EH, Salek P (2011) Kohn–Sham density functional theory electronic structure calculations with linearly scaling computational time and memory usage. J Chem Theory Comput 7:340–350
Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371:683–686
Schultz PA, Leung K, Stechel EB (1999) Small rings and amorphous tetrahedral carbon. Phys Rev B 59:733–741
Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993–2006
Umemoto K, Wentzcovitch RE, Saito S, Miyake T (2010) Body-centered tetragonal C4: a viable sp 3 carbon allotrope. Phys Rev Lett 104:125504
Wu X, Vargas MC, Nayak S, Lotrich V, Scoles G (2001) Towards extending the applicability of density functional theory to weakly bound systems. J Chem Phys 115:8748–8757
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2013 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Panek, J.J., Jezierska-Mazzarello, A. (2013). Carbon Networks in the Solid State: A Setup Test for Computational Plane-Wave Studies of Mechanical and Electronic Properties. In: Diudea, M., Nagy, C. (eds) Diamond and Related Nanostructures. Carbon Materials: Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6371-5_15
Download citation
DOI: https://doi.org/10.1007/978-94-007-6371-5_15
Published:
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-007-6370-8
Online ISBN: 978-94-007-6371-5
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)