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Volumn 81, Issue 3, 2010, Pages

Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study

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EID: 77954821901     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.035410     Document Type: Article
Times cited : (93)

References (71)
  • 1
    • 0005761335 scopus 로고
    • 10.1088/0034-4885/12/1/308
    • N. Cabrera and N. Mott, Rep. Prog. Phys. 12, 163 (1949). 10.1088/0034-4885/12/1/308
    • (1949) Rep. Prog. Phys. , vol.12 , pp. 163
    • Cabrera, N.1    Mott, N.2
  • 2
    • 0000036820 scopus 로고
    • 10.1016/0039-6028(77)90436-8
    • P. O. Gartland, Surf. Sci. 62, 183 (1977). 10.1016/0039-6028(77)90436-8
    • (1977) Surf. Sci. , vol.62 , pp. 183
    • Gartland, P.O.1
  • 4
    • 2942696457 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.92.176104
    • L. C. Ciacchi and M. C. Payne, Phys. Rev. Lett. 92, 176104 (2004). 10.1103/PhysRevLett.92.176104
    • (2004) Phys. Rev. Lett. , vol.92 , pp. 176104
    • Ciacchi, L.C.1    Payne, M.C.2
  • 9
    • 0037050997 scopus 로고    scopus 로고
    • The virtual chemistry lab for reactions at surfaces: Is it possible? Will it be useful?
    • DOI 10.1016/S0039-6028(01)01526-6, PII S0039602801015266
    • A. Groß, Surf. Sci. 500, 347 (2002). 10.1016/S0039-6028(01)01526-6 (Pubitemid 34228504)
    • (2002) Surface Science , vol.500 , Issue.1-3 , pp. 347-367
    • Gross, A.1
  • 16
    • 13044304431 scopus 로고
    • 10.1063/1.459170
    • J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061
    • Tully, J.C.1
  • 18
    • 34347239291 scopus 로고    scopus 로고
    • Ab initio investigation of the laser induced desorption of iodine from KI(100)
    • DOI 10.1007/s00339-007-4046-1, Special Issue: "Dynamics of Electron Transfer Processes at Interfaces"
    • C. Carbogno, A. Groß, and M. Rohlfing, Appl. Phys. A: Mater. Sci. Process. 88, 579 (2007). 10.1007/s00339-007-4046-1 (Pubitemid 46999014)
    • (2007) Applied Physics A: Materials Science and Processing , vol.88 , Issue.3 , pp. 579-586
    • Carbogno, C.1    Gross, A.2    Rohlfing, M.3
  • 23
    • 47149108763 scopus 로고    scopus 로고
    • 10.1088/1367-2630/10/6/063020
    • A. Stroppa and G. Kresse, New J. Phys. 10, 063020 (2008). 10.1088/1367-2630/10/6/063020
    • (2008) New J. Phys. , vol.10 , pp. 063020
    • Stroppa, A.1    Kresse, G.2
  • 25
    • 34547842566 scopus 로고    scopus 로고
    • Representing molecule-surface interactions with symmetry-adapted neural networks
    • DOI 10.1063/1.2746232
    • J. Behler, S. Lorenz, and K. Reuter, J. Chem. Phys. 127, 014705 (2007). 10.1063/1.2746232 (Pubitemid 47245143)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.1 , pp. 014705
    • Behler, J.1    Lorenz, S.2    Reuter, K.3
  • 26
    • 2742590512 scopus 로고    scopus 로고
    • 10.1039/a801824c
    • J. C. Tully, Faraday Discuss. 110, 407 (1998). 10.1039/a801824c
    • (1998) Faraday Discuss. , vol.110 , pp. 407
    • Tully, J.C.1
  • 29
    • 36549100281 scopus 로고
    • 10.1063/1.447708
    • M. F. Herman, J. Chem. Phys. 81, 754 (1984). 10.1063/1.447708
    • (1984) J. Chem. Phys. , vol.81 , pp. 754
    • Herman, M.F.1
  • 32
    • 77954825467 scopus 로고    scopus 로고
    • We use the adjective "diabatic" for electronic states whose wave function does not depend on the nuclear coordinates. In the quantum chemistry community, such an approach is often known as "crude diabatic."
    • We use the adjective "diabatic" for electronic states whose wave function does not depend on the nuclear coordinates. In the quantum chemistry community, such an approach is often known as "crude diabatic."
  • 36
    • 0000051030 scopus 로고
    • 10.1103/PhysRevA.20.1693
    • U. von Barth, Phys. Rev. A 20, 1693 (1979). 10.1103/PhysRevA.20.1693
    • (1979) Phys. Rev. A , vol.20 , pp. 1693
    • Von Barth, U.1
  • 37
    • 77954833756 scopus 로고    scopus 로고
    • (unpublished).
    • C. Carbogno (unpublished).
    • Carbogno, C.1
  • 40
    • 33947291445 scopus 로고
    • 10.1021/cr60272a004
    • D. R. Kearns, Chem. Rev. 71, 395 (1971). 10.1021/cr60272a004
    • (1971) Chem. Rev. , vol.71 , pp. 395
    • Kearns, D.R.1
  • 43
    • 84947367054 scopus 로고
    • 10.1080/00268978600100421
    • R. Klotz and S. D. Peyerimhoff, Mol. Phys. 57, 573 (1986). 10.1080/00268978600100421
    • (1986) Mol. Phys. , vol.57 , pp. 573
    • Klotz, R.1    Peyerimhoff, S.D.2
  • 45
    • 77954821934 scopus 로고    scopus 로고
    • (
    • H.-J. Werner (2006), URL http://www.molpro.net
    • (2006)
    • Werner, H.-J.1
  • 46
    • 77954832569 scopus 로고    scopus 로고
    • The V5Z correlation consistent basis set and MOLPRO's default numerical integration parameters have been used for the simulations. The convergence with respect to both the basis set and these parameters have been carefully inspected.
    • The V5Z correlation consistent basis set and MOLPRO's default numerical integration parameters have been used for the simulations. The convergence with respect to both the basis set and these parameters have been carefully inspected.
  • 49
    • 4344628908 scopus 로고    scopus 로고
    • 10.1016/j.ijms.2004.06.006
    • H. Schwarz, Int. J. Mass Spectrom. 237, 75 (2004). 10.1016/j.ijms.2004. 06.006
    • (2004) Int. J. Mass Spectrom. , vol.237 , pp. 75
    • Schwarz, H.1
  • 50
    • 33750462749 scopus 로고    scopus 로고
    • Extracting electron transfer coupling elements from constrained density functional theory
    • DOI 10.1063/1.2360263
    • Q. Wu and T. Van Voorhis, J. Chem. Phys. 125, 164105 (2006). 10.1063/1.2360263 (Pubitemid 44658343)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.16 , pp. 164105
    • Wu, Q.1    Van Voorhis, T.2
  • 52
    • 0035826452 scopus 로고    scopus 로고
    • Semiclassical treatment of charge transfer in molecule-surface scattering
    • DOI 10.1063/1.1356457
    • C. Bach and A. Groß, J. Chem. Phys. 114, 6396 (2001). 10.1063/1.1356457 (Pubitemid 32419616)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.14 , pp. 6396-6403
    • Bach, C.1    Gross, A.2
  • 54
    • 77954830609 scopus 로고    scopus 로고
    • Ph.D. thesis, Ulm University
    • C. Carbogno, Ph.D. thesis, Ulm University, 2009.
    • (2009)
    • Carbogno, C.1
  • 55
    • 0035250754 scopus 로고    scopus 로고
    • 2/Al(111): Rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction
    • DOI 10.1016/S0038-1098(00)00509-3
    • Y. Yourdshahyan, B. Razaznejad, and B. I. Lundqvist, Solid State Commun. 117, 531 (2001). 10.1016/S0038-1098(00)00509-3 (Pubitemid 32196288)
    • (2001) Solid State Communications , vol.117 , Issue.9 , pp. 531-535
    • Yourdshahyan, Y.1    Razaznejad, B.2    Lundqvist, B.I.3
  • 56
    • 77954827133 scopus 로고    scopus 로고
    • Whereas the oxygen-oxygen and the oxygen-surface distances were optimized during the calculations, the other degrees of freedom, i.e., the rotational ones and the lateral surface coordinates, were kept fixed. A total of 350000 of such configurations were inspected for each of the histograms shown in Fig. . In each run, 20 images were used and the location of the dissociated final state, if there was any in the respective elbow plot, was determined by a crude bisection method. The initial image was kept fixed in the vacuum at 5.0 Å distance from the surface at the equilibrium bond length of an isolated oxygen molecule.
    • Whereas the oxygen-oxygen and the oxygen-surface distances were optimized during the calculations, the other degrees of freedom, i.e., the rotational ones and the lateral surface coordinates, were kept fixed. A total of 350 000 of such configurations were inspected for each of the histograms shown in Fig.. In each run, 20 images were used and the location of the dissociated final state, if there was any in the respective elbow plot, was determined by a crude bisection method. The initial image was kept fixed in the vacuum at 5.0 Å distance from the surface at the equilibrium bond length of an isolated oxygen molecule.
  • 57
    • 1242329035 scopus 로고    scopus 로고
    • Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
    • DOI 10.1063/1.1323224
    • G. Henkelman and H. Jónsson, J. Chem. Phys. 113, 9978 (2000). 10.1063/1.1323224 (Pubitemid 32076892)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 9978-9985
    • Henkelman, G.1    Jonsson, H.2
  • 58
    • 0034513054 scopus 로고    scopus 로고
    • Climbing image nudged elastic band method for finding saddle points and minimum energy paths
    • DOI 10.1063/1.1329672
    • G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 9901-9904
    • Henkelman, G.1    Uberuaga, B.P.2    Jonsson, H.3
  • 59
    • 77954825706 scopus 로고    scopus 로고
    • To construct a single and smooth PES on which the crossing points indeed are the highest barriers, we inspected the adiabatic representation of the triplet-singlet system for a vanishing coupling (≪1meV ).
    • To construct a single and smooth PES on which the crossing points indeed are the highest barriers, we inspected the adiabatic representation of the triplet-singlet system for a vanishing coupling ((≪1meV ).
  • 60
  • 68
    • 0001680180 scopus 로고
    • 10.1016/0301-0104(93)80028-8
    • A. Groß and W. Brenig, Chem. Phys. 177, 497 (1993). 10.1016/0301-0104(93)80028-8
    • (1993) Chem. Phys. , vol.177 , pp. 497
    • Groß, A.1    Brenig, W.2
  • 69
    • 0028371593 scopus 로고
    • 10.1016/0039-6028(94)90844-3
    • A. Groß and W. Brenig, Surf. Sci. 302, 403 (1994). 10.1016/0039-6028(94)90844-3
    • (1994) Surf. Sci. , vol.302 , pp. 403
    • Groß, A.1    Brenig, W.2


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