-
1
-
-
0037156158
-
Quantum studies of ely-rideal reactions between H atoms on a graphite surface
-
DOI 10.1063/1.1463399
-
X. Sha, B. Jackson, and D. Lemoine Quantum studies of Eley-Rideal reactions between H atoms on a graphite surface J Chem Phys 116 2002 7158 7169 (Pubitemid 34544182)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.16
, pp. 7158-7169
-
-
Sha, X.1
Jackson, B.2
Lemoine, D.3
-
2
-
-
33646344488
-
-
L. Honekær, Ž. Šljivančanin, W. Xu, R. Otero, E. Rauls, and I. Steddnsgaard Phys Rev Lett 96 2006 156104
-
(2006)
Phys Rev Lett
, vol.96
, pp. 156104
-
-
Honekær, L.1
Šljivančanin, Ž.2
Xu, W.3
Otero, R.4
Rauls, E.5
Steddnsgaard, I.6
-
3
-
-
0037462447
-
Density functional theory investigation of the diffusion and recombination of H on a graphite surface
-
DOI 10.1016/S0009-2614(02)01908-5, PII S0009261402019085
-
Y. Ferro, F. Marinelli, and A. Allouche Density functional theory investigation of the diffusion and recombination of H on a graphite surface Chem Phys Lett 368 2003 609 615 (Pubitemid 36140483)
-
(2003)
Chemical Physics Letters
, vol.368
, Issue.5-6
, pp. 609-615
-
-
Ferro, Y.1
Marinelli, F.2
Allouche, A.3
-
4
-
-
47749101752
-
Hydrogen storage by spillover on graphene as a phase nucleation process
-
Y. Lin, F. Ding, and B.I. Yakobson Hydrogen storage by spillover on graphene as a phase nucleation process Phys Rev B 78 2008 041402
-
(2008)
Phys Rev B
, vol.78
, pp. 041402
-
-
Lin, Y.1
Ding, F.2
Yakobson, B.I.3
-
6
-
-
10444230148
-
Collective stabilization of hydrogen chemisorption on graphenic surfaces
-
D. Stojkovic, P. Zhang, P.E. Lammert, and V.H. Crespi Collective stabilization of hydrogen chemisorption on graphenic surfaces Phys Rev B 68 2003 195406
-
(2003)
Phys Rev B
, vol.68
, pp. 195406
-
-
Stojkovic, D.1
Zhang, P.2
Lammert, P.E.3
Crespi, V.H.4
-
7
-
-
67849090770
-
Catalyzed Hydrogen Spillover for Hydrogen Storage
-
R.T. Yang, and Y. Wang Catalyzed Hydrogen Spillover for Hydrogen Storage J Am Chem Soc 131 2009 4224 4226
-
(2009)
J Am Chem Soc
, vol.131
, pp. 4224-4226
-
-
Yang, R.T.1
Wang, Y.2
-
8
-
-
68649111689
-
H-spillover through the catalyst saturation: An Ab initio thermodynamics study
-
A.K. Singh, M.A. Ribas, and B.I. Yakobson H-spillover through the catalyst saturation: an Ab initio thermodynamics study ACS Nano 3 2009 1657 1662
-
(2009)
ACS Nano
, vol.3
, pp. 1657-1662
-
-
Singh, A.K.1
Ribas, M.A.2
Yakobson, B.I.3
-
9
-
-
59149091893
-
Control of graphene's properties by reversible hydrogenation: Evidence for graphane
-
D.C. Elias, R.R. Nair, T.M.G. Mohiuddin, S.V. Morozov, P. Blake, and M.P. Halsall Control of graphene's properties by reversible hydrogenation: evidence for graphane Science 323 2009 610 613
-
(2009)
Science
, vol.323
, pp. 610-613
-
-
Elias, D.C.1
Nair, R.R.2
Mohiuddin, T.M.G.3
Morozov, S.V.4
Blake, P.5
Halsall, M.P.6
-
10
-
-
63549119577
-
-
Y.H. Lu, R.Q. Wu, L. Shen, M. Yang, Z.D. Sha, and Y.Q. Cai Appl Phys Lett 94 2009 122111
-
(2009)
Appl Phys Lett
, vol.94
, pp. 122111
-
-
Lu, Y.H.1
Wu, R.Q.2
Shen, L.3
Yang, M.4
Sha, Z.D.5
Cai, Y.Q.6
-
11
-
-
73449143141
-
Bandgap engineering of graphene: A density functional theory study
-
L. Liu, and Z. Shen Bandgap engineering of graphene: a density functional theory study Appl Phys Lett 95 2009 252104
-
(2009)
Appl Phys Lett
, vol.95
, pp. 252104
-
-
Liu, L.1
Shen, Z.2
-
12
-
-
77952959768
-
Two-dimensional graphene superlattice made with partial hydrogenation
-
M. Yang, A. Nurbawono, C. Zhang, Y.P. Feng, and Ariando Two-dimensional graphene superlattice made with partial hydrogenation Appl Phys Lett 96 2010 193115
-
(2010)
Appl Phys Lett
, vol.96
, pp. 193115
-
-
Yang, M.1
Nurbawono, A.2
Zhang, C.3
Feng, Y.P.4
Ariando5
-
13
-
-
65449131630
-
A metallic graphene layer adsorbed with lithium
-
C. Yang A metallic graphene layer adsorbed with lithium Appl Phys Lett 94 2009 163115
-
(2009)
Appl Phys Lett
, vol.94
, pp. 163115
-
-
Yang, C.1
-
15
-
-
77950857180
-
Emergence of magnetism in graphene materials and nanostructures
-
O.V. Yazyev Emergence of magnetism in graphene materials and nanostructures Rep Prog Phys 73 2009 056501
-
(2009)
Rep Prog Phys
, vol.73
, pp. 056501
-
-
Yazyev, O.V.1
-
16
-
-
65249110000
-
Electronics and magnetism of patterned graphene nanoroads
-
A.K. Singh, and B.I. Yakobson Electronics and magnetism of patterned graphene nanoroads Nano Lett 9 2009 1540 1543
-
(2009)
Nano Lett
, vol.9
, pp. 1540-1543
-
-
Singh, A.K.1
Yakobson, B.I.2
-
17
-
-
71949111751
-
Magnetization of graphane by dehydrogenation
-
H. Sahin, C. Ataca, and S. Ciraci Magnetization of graphane by dehydrogenation Appl Phys Lett 95 2009 222510
-
(2009)
Appl Phys Lett
, vol.95
, pp. 222510
-
-
Sahin, H.1
Ataca, C.2
Ciraci, S.3
-
18
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys Rev 140 1965 A1133 A1138
-
(1965)
Phys Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
19
-
-
2442537377
-
Effcient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
G. Kresse, and J. Furthmüller Effcient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169 11186
-
(1996)
Phys Rev B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
20
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
-
G. Kresse, and J. Furthmüller Effciency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput Mater Sci 6 1996 15 50 (Pubitemid 126412269)
-
(1996)
Computational Materials Science
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
21
-
-
4243943295
-
Generalized gradient approximation made simple
-
J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865 3868 (Pubitemid 126631804)
-
(1996)
Physical Review Letters
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
22
-
-
84893169025
-
General atomic and molecule electronic structure system
-
M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, and J.H. Jensen General atomic and molecule electronic structure system J Comp Chem 14 1993 1347 1363
-
(1993)
J Comp Chem
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
-
23
-
-
33645949559
-
Self-consistent molecular orbital methods XXIII. A polarization-type basis set for second-row elements
-
M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, and D.J. DeFrees Self-consistent molecular orbital methods XXIII. A polarization-type basis set for second-row elements J Chem Phys 77 1982 3654 3665
-
(1982)
J Chem Phys
, vol.77
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
-
24
-
-
0031576963
-
On the parameterization of the local correlation functional. What is Becke-3-LYP?
-
PII S0009261497002078
-
R.H. Hertwig, and W. Koch On the parameterization of the local correlation functional. What is Becke-3-LYP? Chem Phys Lett 268 1997 345 351 (Pubitemid 127161878)
-
(1997)
Chemical Physics Letters
, vol.268
, Issue.5-6
, pp. 345-351
-
-
Hertwig, R.H.1
Koch, W.2
-
25
-
-
0011965942
-
Self-consistent molecular orbital methods. 24. supplemented small spilt-valance basis sets for second-row elements
-
W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople, and J.S. Binkley Self-consistent molecular orbital methods. 24. supplemented small spilt-valance basis sets for second-row elements J Am Chem Soc 104 1982 5039 5048
-
(1982)
J Am Chem Soc
, vol.104
, pp. 5039-5048
-
-
Pietro, W.J.1
Francl, M.M.2
Hehre, W.J.3
Defrees, D.J.4
Pople, J.A.5
Binkley, J.S.6
-
26
-
-
33750558057
-
Clustering of chemisorbed H(D) atoms on the graphite (0 0 0 1) surface due to preferential sticking
-
L. Honekær, E. Rauls, W. Xu, Ž. Šljivančanin, R. Otero, and I. Stensgaard Clustering of chemisorbed H(D) atoms on the graphite (0 0 0 1) surface due to preferential sticking Phys Rev Lett 97 2006 186102
-
(2006)
Phys Rev Lett
, vol.97
, pp. 186102
-
-
Honekær, L.1
Rauls, E.2
Xu, W.3
Šljivančanin, Ž.4
Otero, R.5
Stensgaard, I.6
-
27
-
-
0033613620
-
DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface
-
PII S0009261498013372
-
L. Jeloaica, and V. Sidis DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface Chem Phys Lett 300 1999 157 162 (Pubitemid 129335039)
-
(1999)
Chemical Physics Letters
, vol.300
, Issue.1-2
, pp. 157-162
-
-
Jeloaica, L.1
Sidis, V.2
-
28
-
-
34248334271
-
Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system
-
DOI 10.1021/jp070616b
-
M. Bonfanti, R. Martinazzo, G.F. Tantardini, and A. Ponti Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the h-coronene model system J Phys Chem C 111 2007 5825 5829 (Pubitemid 46732873)
-
(2007)
Journal of Physical Chemistry C
, vol.111
, Issue.16
, pp. 5825-5829
-
-
Bonfanti, M.1
Martinazzo, R.2
Tantardini, G.F.3
Ponti, A.4
-
29
-
-
69049091027
-
DFT Study of the hydrogen spillover mechanism on Pt-doped graphite
-
G.M. Psofogiannakis, and G.E. Froudakis DFT Study of the hydrogen spillover mechanism on Pt-doped graphite J Phys Chem C 113 2009 14908 14915
-
(2009)
J Phys Chem C
, vol.113
, pp. 14908-14915
-
-
Psofogiannakis, G.M.1
Froudakis, G.E.2
-
30
-
-
38349118354
-
Mechanistic study on hydrogen spillover onto graphitic carbon materials
-
L. Chen, A.C. Cooper, G.P. Pez, and H. Cheng Mechanistic study on hydrogen spillover onto graphitic carbon materials J Phys Chem C 111 2007 18995 19000
-
(2007)
J Phys Chem C
, vol.111
, pp. 18995-19000
-
-
Chen, L.1
Cooper, A.C.2
Pez, G.P.3
Cheng, H.4
-
31
-
-
0000781318
-
Edge state in graphene ribbons: Nanometer size effect and edge shape dependence
-
K. Nakada, M. Fujita, G. Dresselhaus, and M.S. Dresselhaus Edge state in graphene ribbons: nanometer size effect and edge shape dependence Phys Rev B 54 1996 17954 17961
-
(1996)
Phys Rev B
, vol.54
, pp. 17954-17961
-
-
Nakada, K.1
Fujita, M.2
Dresselhaus, G.3
Dresselhaus, M.S.4
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