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Volumn 135, Issue 16, 2011, Pages

A few simple rules governing hydrogenation of graphene dots

Author keywords

[No Author keywords available]

Indexed keywords

EDGE SITES; ELECTRONIC EFFECTS; HEXAGONAL RINGS; HYDROGEN ATOMS; MINIMUM ENERGY PATHS; SIMPLE RULES; TIGHT BINDING MODEL;

EID: 80555154103     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3650693     Document Type: Article
Times cited : (36)

References (65)
  • 3
    • 77957716647 scopus 로고    scopus 로고
    • 10.1103/RevModPhys.82.2673
    • N. M. R. Peres, Rev. Mod. Phys. 82, 2673 (2010). 10.1103/RevModPhys.82. 2673
    • (2010) Rev. Mod. Phys. , vol.82 , pp. 2673
    • Peres, N.M.R.1
  • 6
    • 27744475163 scopus 로고    scopus 로고
    • Experimental observation of the quantum Hall effect and Berry's phase in graphene
    • DOI 10.1038/nature04235, PII N04235
    • Y. Zhang, Y.-W. Tan, H. L. Stormer, and P. Kim, Nature (London) 438, 201 (2005). 10.1038/nature04235 (Pubitemid 41599868)
    • (2005) Nature , vol.438 , Issue.7065 , pp. 201-204
    • Zhang, Y.1    Tan, Y.-W.2    Stormer, H.L.3    Kim, P.4
  • 7
    • 33847690144 scopus 로고    scopus 로고
    • The rise of graphene
    • DOI 10.1038/nmat1849, PII NMAT1849
    • A. K. Geim and K. S. Novoselov, Nature Mater. 6, 183 (2007). 10.1038/nmat1849 (Pubitemid 46353764)
    • (2007) Nature Materials , vol.6 , Issue.3 , pp. 183-191
    • Geim, A.K.1    Novoselov, K.S.2
  • 10
    • 33751348065 scopus 로고    scopus 로고
    • Energy gaps in graphene nanoribbons
    • DOI 10.1103/PhysRevLett.97.216803
    • Y.-W. Son, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 97, 216803 (2006). 10.1103/PhysRevLett.97.216803 (Pubitemid 44808139)
    • (2006) Physical Review Letters , vol.97 , Issue.21 , pp. 216803
    • Son, Y.-W.1    Cohen, M.L.2    Louie, S.G.3
  • 12
    • 42049089567 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.77.155411
    • M. Ezawa, Phys. Rev. B 77, 155411 (2008). 10.1103/PhysRevB.77.155411
    • (2008) Phys. Rev. B , vol.77 , pp. 155411
    • Ezawa, M.1
  • 16
    • 77952326182 scopus 로고    scopus 로고
    • 10.1021/nl101060h
    • X. Yan, X. Cui, B. Li, and L.-s. Li, Nano Lett. 10, 1869 (2010). 10.1021/nl101060h
    • (2010) Nano Lett. , vol.10 , pp. 1869
    • Yan, X.1    Cui, X.2    Li, B.3
  • 30
    • 33751010462 scopus 로고    scopus 로고
    • Double H atom adsorption on a cluster model of a graphite surface
    • DOI 10.1016/j.cplett.2006.09.069, PII S0009261406014254
    • N. Rogeau, D. Teillet-Billy, and V. Sidis, Chem. Phys. Lett. 431, 135 (2006). 10.1016/j.cplett.2006.09.069 (Pubitemid 44740159)
    • (2006) Chemical Physics Letters , vol.431 , Issue.1-3 , pp. 135-138
    • Rougeau, N.1    Teillet-Billy, D.2    Sidis, V.3
  • 31
    • 3342899450 scopus 로고
    • 10.1103/PhysRevLett.62.1201
    • E. H. Lieb, Phys. Rev. Lett. 62, 1201 (1989). 10.1103/PhysRevLett.62.1201
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 1201
    • Lieb, E.H.1
  • 32
    • 35548999276 scopus 로고    scopus 로고
    • Magnetism in graphene nanoislands
    • DOI 10.1103/PhysRevLett.99.177204
    • J. Fernandez-Rossier and J. J. Palacios, Phys. Rev. Lett. 99, 177204 (2007). 10.1103/PhysRevLett.99.177204 (Pubitemid 350010800)
    • (2007) Physical Review Letters , vol.99 , Issue.17 , pp. 177204
    • Fernandez-Rossier, J.1    Palacios, J.J.2
  • 38
    • 35148817831 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.76.153403
    • G. G. Naumis, Phys. Rev. B 76, 153403 (2007). 10.1103/PhysRevB.76.153403
    • (2007) Phys. Rev. B , vol.76 , pp. 153403
    • Naumis, G.G.1
  • 39
    • 80555158643 scopus 로고    scopus 로고
    • The same holds for eigenvectors, see Ref. for details
    • The same holds for eigenvectors, see Ref. for details.
  • 43
    • 77950857180 scopus 로고    scopus 로고
    • 10.1088/0034-4885/73/5/056501
    • O. V. Yazyev, Rep. Prog. Phys. 73, 056501 (2010). 10.1088/0034-4885/73/5/ 056501
    • (2010) Rep. Prog. Phys. , vol.73 , pp. 056501
    • Yazyev, O.V.1
  • 45
    • 6344235244 scopus 로고
    • 10.1016/0009-2614(92)85354-D
    • K. Hirao, Chem. Phys. Lett. 190, 374 (1992). 10.1016/0009-2614(92)85354-D
    • (1992) Chem. Phys. Lett. , vol.190 , pp. 374
    • Hirao, K.1
  • 46
    • 5244301246 scopus 로고
    • 10.1016/0009-2614(92)85710-R
    • K. Hirao, Chem. Phys. Lett. 196, 397 (1992). 10.1016/0009-2614(92)85710-R
    • (1992) Chem. Phys. Lett. , vol.196 , pp. 397
    • Hirao, K.1
  • 47
    • 84990719374 scopus 로고
    • 10.1002/qua.560440847
    • K. Hirao, Int. J. Quantum Chem. S26, 517 (1992). 10.1002/qua.560440847
    • (1992) Int. J. Quantum Chem. , vol.26 , pp. 517
    • Hirao, K.1
  • 48
    • 43949171651 scopus 로고
    • 10.1016/0009-2614(93)85034-L
    • K. Hirao, Chem. Phys. Lett. 201, 59 (1992). 10.1016/0009-2614(93)85034-L
    • (1992) Chem. Phys. Lett. , vol.201 , pp. 59
    • Hirao, K.1
  • 53
    • 27744460065 scopus 로고
    • 10.1103/PhysRevB.49.14251
    • G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 54
    • 12844286241 scopus 로고
    • 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 56
    • 25744460922 scopus 로고
    • 10.1103/PhysRevB.50.17953
    • P. E. Blchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blchl, P.E.1
  • 57
    • 0011236321 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 59
    • 80555152338 scopus 로고    scopus 로고
    • For DFT calculations, we refer here to the spin of the Kohn-Sham non-interacting determinant. Spin contamination is always found minimal, i.e., determinants are close to be eigenstates of the total (squared) spin operator, apart from having a well-defined projection
    • For DFT calculations, we refer here to the spin of the Kohn-Sham non-interacting determinant. Spin contamination is always found minimal, i.e., determinants are close to be eigenstates of the total (squared) spin operator, apart from having a well-defined projection.
  • 60
    • 0037042129 scopus 로고    scopus 로고
    • 2 recombination on the basal plane and in the bulk of graphite: Connection between slab and cluster model
    • DOI 10.1063/1.1469600
    • Y. Ferro, F. Marinelli, and A. Allouche, J. Chem. Phys. 116, 8124 (2002). 10.1063/1.1469600 (Pubitemid 34555084)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.18 , pp. 8124-8131
    • Ferro, Y.1    Marinelli, F.2    Allouche, A.3
  • 61
    • 26044475588 scopus 로고    scopus 로고
    • Hydrogen adsorption on graphite (0001) surface: A combined spectroscopy-density-functional-theory study
    • DOI 10.1063/1.2043008, 124701
    • A. Allouche, Y. Ferro, T. Angot, C. Thomas, and J.-M. Layet, J. Chem. Phys. 123, 124701 (2005). 10.1063/1.2043008 (Pubitemid 41408592)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.12 , pp. 1-6
    • Allouche, A.1    Ferro, Y.2    Angot, T.3    Thomas, C.4    Layet, J.-M.5
  • 62
    • 0037050248 scopus 로고    scopus 로고
    • First-principles study of the structural and energetic properties of H atoms on a graphite (0 0 0 1) surface
    • DOI 10.1016/S0039-6028(01)01602-8, PII S0039602801016028
    • X. Sha and B. Jackson, Surf. Sci. 496, 318 (2002). 10.1016/S0039-6028(01) 01602-8 (Pubitemid 34086338)
    • (2002) Surface Science , vol.496 , Issue.3 , pp. 318-330
    • Sha, X.1    Jackson, B.2
  • 63
    • 80555152337 scopus 로고    scopus 로고
    • This is likely due to the importance of next-to-nearest neighboring hoppings which are implicitly included in the ab initio calculations and are enough to invalidate Liebs theorem. These effects might show uin this case because of the presence of supernumerary states, as found in the tight-binding Hamiltonian of the molecule when the added H atom is modeled by a vacancy
    • This is likely due to the importance of next-to-nearest neighboring hoppings which are implicitly included in the ab initio calculations and are enough to invalidate Liebs theorem. These effects might show up in this case because of the presence of supernumerary states, as found in the tight-binding Hamiltonian of the molecule when the added H atom is modeled by a vacancy.
  • 65
    • 0033613620 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(98)01337-2
    • L. Jeloaica and V. Sidis, Chem. Phys. Lett. 300, 157 (1999). 10.1016/S0009-2614(98)01337-2
    • (1999) Chem. Phys. Lett. , vol.300 , pp. 157
    • Jeloaica, L.1    Sidis, V.2


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