Detection of hydrogen using graphene

Nanoscale Research Letters

Volumn 7, Issue , 2012, Pages

  Ehemann, Robert C ^a   Krstić, Predrag S ^b,c   Dadras, Jonny ^c   Kent, Paul R C ^d   Jakowski, Jacek ^e  

^a MIDDLE TENNESSEE STATE UNIVERSITY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF TENNESSEE   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

^e UNIVERSITY OF TENNESSEE   (United States)

Author keywords

DFTB; Graphene; HOMO LUMO gap; Hydrogen detection; Molecular dynamics

Indexed keywords

ATOMS; CHARGE DENSITY; ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS;

ADSORPTION PROBABILITIES; CLASSICAL MOLECULAR DYNAMICS; DENSITY FUNCTIONAL TIGHT BINDINGS; DFTB; ELECTRONIC PROPERTIES OF GRAPHENE; HOMO-LUMO GAPS; HYDROGEN DETECTION; SELF CONSISTENT CHARGES;

GRAPHENE;

EID: 84859388720     PISSN: 19317573     EISSN: 1556276X     Source Type: Journal    
DOI: 10.1186/1556-276X-7-198     Document Type: Article

References (34)

1. Dimitrakakis G, Tylianakis E, Froudakis G: Pillared graphene: a new 3-D innovative network nanostructure for enhanced hydrogen storage. Nano Lett 2008, 8(10):3166-3170.
2. Deretzis I, Fiori G, Iannaccone G, Piccitto G, La Magna A: Quantum transport modeling of defected graphene nanoribbons. Physica E, in press. doi: 10.1016/j.physe.2010.06.024.
3. Gorjizadeh N, Kawazoe Y: Chemical functionalization of graphene nanoribbons. J Nanomaterials 2010, 2010: 1-7.
4. Schedin F, Geim AK, Morozov SV, Hill EW, Blake P, Katsnelson MI, Novoselov KS: Detection of individual gas molecules adsorbed on graphene. Nat Mater 2007, 6:652-655.
5. Nakamura H, Takayama A, Ito A: Molecular dynamics simulation of hydrogen isotope injection into graphene. Contrib Plasma Phys 2008, 48:265-269.
6. Ito A, Nakamura H: Molecular dynamics simulation of bombardment of hydrogen atoms on graphite surface. Commun Comput Phys 2008, 4:592-610.
7. Krasheninnikov A, Nordlund K: Ion and electron irradiation-induced effects in nanostructured materials. J Appl Phys 2010, 107:071301.
8. Lehtinen O, Kotakoski J, Krasheninnikov AV, Tolvanen A, Nordlund K, Keinonen J: Effects of ion bombardment on a two-dimensional target: atomistic simulations of graphene irradiation. Phys Rev B 2010, 81:153401.
9. Wakabayashi K, Takane Y, Yamamoto M, Sigrist M: Electronic transport properties of graphene nanoribbons. N J Phys 2009, 11:095016.
10. Porezag D, Frauenheim T, Kohler T, Seifert G, Kaschner R: Construction of tightbinding-like potentials on the basis of density-functional theory: application to carbon. Phys Rev B 1995, 51:12947-12957.
11. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S, Seifert G: Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys Rev B 1998, 58:7260-7268.
12. Oliviera AF, Seifert G, Heine T, Duarte HA: Density-functional based tight-binding: an approximate DFT method. J Braz Chem Soc 2009, 20(7):1193-1205.
13. Rauls E, Elsner J, Gutierrez R, Frauenheim T: Stoichiometric and non-stoichiometric (1010) and (1120) surfaces in 2H-SiC: a theoretical study. Solid State Comm 1999, 111(8):459-464.
14. Ziegler JF, Biersack JP, Littmark U: The Stopping and Range of Ions in Matter. New York: Pergamon; 1985.
15. Androitis AN, Menon M, Srivastava D, Froudakis G: Extreme hydrogen sensitivity of the transport properties of single-wall carbon-nanotube capsules. Phys Rev B 2001, 64:193401.
16. Berashevich J, Chakraborty T: Tunable band gap and magnetic ordering by adsorption of molecules on graphene. Phys Rev B 2009, 80(3):2-45.
17. Gao H, Wan L, Zhao J, Ding F, Lu J: Band gap tuning of hydrogenated graphene: H coverage and configuration dependence. J Phys Chem C 2011, 115(8):3236-3242.
18. Elias DC, Nair RR, Mohiuddin TMG, Morozov SV, Blake P, Halsall MP, Ferrari AC, Boukhvalov DW, Katsnelson MI, Geim AK, Novoselov KS: Control of graphene's properties by reversible hydrogenation. Science 2009, 323:610-630.
19. McKay H, Wales DJ, Jenkins SJ, Verges JA, de Andres PL: Hydrogen on graphene under stress: molecular dissociation and gap opening. Phys Rev B 2010, 81:07542.
20. Brenner DW, Shenderova OA, Harrison JA, Stuart SJ, Ni B, Sinnott SB: A secondgeneration reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J Phys Condens Matter 2002, 14:783-802.
21. Stuart SJ, Tutein AB, Harrison JA: A reactive potential for hydrocarbons with intermolecular interactions. J Chem Phys 2000, 112:6472-6486.
22. Kent PRC, Dadras J, Krstic PS: Improved hydrocarbon potentials for sputtering studies. J Nucl Mater 2011, 415:S183-S186.
23. Yang M, Nurbawono A, Zhang C, Feng YP, Ariando: Two-dimensional graphene superlattice made with partial hydrogenation. App Phys Lett 2010, 96:193115.
24. Vosko SH, Wilk LH, Nussair M: Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 1980, 58(8):1200-1211.
25. Jeloaica L, Sidis V: DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface. Chem Phys Lett 1999, 300:157-162.
26. Jakowski J, Irle S, Mrokuma K: Collision-induced fusion of two C60 fullerenes: quantum chemical molecular dynamics simulations. Phys Rev B 2010, 82(12):125443.
27. Zheng G, Irle S, Morokuma K: Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20-C86 fullerene isomers. Chem Phys Lett 2005, 412:210-216.
28. Zheng G, Lundberg M, Jakowski J, Morokuma K: Implementation and benchmark tests of the DFTB method and its application to the ONIOM method. Int J Quantum Chem 2009, 109:1841-1854.
29. Elstner M: The SCC-DFTB method and its application to biological systems. Theor Chem Acc 2005, 116:316-325.
30. Ito A, Nakamura H, Takayama A: Molecular dynamics simulation of the chemical interaction between hydrogen atom and graphene. J Phys Society Japan 2008, 77:114602.
31. Zhou J, Wu MM, Zhou X, Sun Q: Tuning electronic and magnetic properties of graphene by surface modification. App Phys Lett 2009, 95(10):103108.
32. Klintenberg M, Lebegue S, Katsnelson MI, Eriksson O: Phys Rev B 2010, 81(8):085433.
33. Saito S, Ito A, Nakamura H: Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation. Annual Report of National Institute for Fusion Science 2010, 958.
34. Nelson T, Zhang B, Prezhdo OV: Detection of nucleic acids with graphene nanopores: ab initio characterization of a novel sequencing device. Nano Lett 2010, 10:3237-3242.