Computational prediction of new hydrocarbon materials: The hydrogenated forms of graphdiyne

Journal of Physical Chemistry C

Volumn 116, Issue 36, 2012, Pages 19211-19214

  Psofogiannakis, George M ^a   Froudakis, George E ^a  

^a UNIVERSITY OF CRETE   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE RING; CARBON CHAINS; COMPUTATIONAL PREDICTIONS; FREE-ENERGY CALCULATIONS; GRAPHDIYNE; HIGH TEMPERATURE; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS;

BENZENE; CARBON FILMS; ELECTRONIC PROPERTIES; HYDROCARBONS;

HYDROGENATION;

EID: 84866380429     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306704b     Document Type: Article

References (19)

1. Li, G.; Li, Y.; Liu, H.; Guo, Y.; Li, Y.; Zhu, D. Architecture of Graphdiyne Nanoscale Films Chem. Commun. 2010, 46, 3256-3258
2. Zhou, Q.; Carroll, P. J.; Swager, T. M. Synthesis of Diacetylene Macromolecules Derived from 1,2-Diethynylbenzene Derivatives: Structure and Reactivity of the Strained Cyclic Dimer J. Org. Chem. 1994, 59, 1294-1301
3. Haley, M. M.; Bell, M. L.; English, J. J.; Johnson, C. A.; Weakley, T. J. R. Versatile Synthetic Route to and DSC Analysis of Dehydrobenzoannulenes: Crystal Structure of a Heretofore Inaccessible [20]Annulene Derivative J. Am. Chem. Soc. 1997, 119, 2956-2957
4. Wan, W. B.; Haley, M. M. Carbon Networks Based on Dehydrobenzoannulenes. 4. Synthesis of "Star" and "Trefoil" Graphdiyne Substructures via Sixfold Cross-Coupling of Hexaiodobenzene J. Org. Chem. 2001, 66, 3893-3901
5. Marsden, J. A.; Haley, M. M. Carbon Networks Based on Dehydrobenzoannulenes. 5. Extension of Two-Dimensional Conjugation in Graphdiyne Nanoarchitectures J. Org. Chem. 2005, 70, 10213-10226
6. Long, M.; Tang, L.; Wang, D.; Li, Y.; Shuai, Z. Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions ACS Nano 2011, 5, 2593-2600
7. Jiao, Y.; Du, A.; Hankel, M.; Zhu, Z.; Rudolph, V.; Smith, S. C. Graphdiyne: A Versatile Nanomaterial for Electronics and Hydrogen Purification Chem. Commun. 2011, 47, 11843-11845
8. 60: Buckminsterfullerene Nature 1985, 318, 162-163
9. Iijima, S. Helical Microtubules of Graphitic Carbon Nature 1991, 354, 56-58
10. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
11. Sofo, J. O.; Chaudhari, A. S.; Barber, G. D. Graphane: A Two-Dimensional Hydrocarbon Phys. Rev. B 2007, 75 153401
12. Elias, D. C.; Nair, R. R.; Mohiuddin, T. M.; Morozov, S. V.; Blake, P.; Halsall, M. P.; Ferrari, A. C.; Boukhvalov, D. W.; Katsnelson, M. I.; Geim, A. K.; Novoselov, K. S. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane Science 2009, 323, 610-613
13. Novoselov, K. S. Beyond the Wonder Material Phys. World 2009, 22, 27-30
14. Frisch, M. J.; Gaussian 03, revision D.01, Gaussian, Inc.: Wallingford, CT, 2004.
15. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
16. Gokhale, A. A.; Kandoi, S.; Greeley, J. P.; Mavrikakis, M.; Dumesic, J. A. Molecular-Level Descriptions of Surface Chemistry in Kinetic Models Using Density Functional Theory Chem. Eng. Sci. 2004, 59, 4679-4691
17. Zhou, L.; Zhou, Y. Determination of Compressibility Factor and Fugacity Coefficient of Hydrogen in Studies of Adsorptive Storage Int. J. Hydrogen Energy 2001, 26, 597-601
18. Psofogiannakis, G. M.; Froudakis, G. E. Fundamental Studies and Perceptions on the Spillover Mechanism for Hydrogen Storage Chem. Commun 2011, 47, 7933-7943
19. Lin, Y.; Ding, F.; Yakobson, B. I. Hydrogen Storage by Spillover on Graphene as a Phase Nucleation Process Phys. Rev. B 2008, 78 041402