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Volumn 119, Issue 47, 2015, Pages 11583-11590

Vibrational Signature of a Single Water Molecule Adsorbed on Pt(111): Toward a Reliable Anharmonic Description

Author keywords

[No Author keywords available]

Indexed keywords

PLATINUM; POTENTIAL ENERGY;

EID: 84948400101     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b08543     Document Type: Article
Times cited : (12)

References (48)
  • 1
    • 84901207665 scopus 로고    scopus 로고
    • Real-space imaging of molecular structure and chemical bonding by single-molecule inelastic tunneling probe
    • Chiang, C.; Xu, C.; Han, Z.; Ho, W. Real-space imaging of molecular structure and chemical bonding by single-molecule inelastic tunneling probe Science 2014, 344, 885-888 10.1126/science.1253405
    • (2014) Science , vol.344 , pp. 885-888
    • Chiang, C.1    Xu, C.2    Han, Z.3    Ho, W.4
  • 2
    • 44649145271 scopus 로고    scopus 로고
    • Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis
    • Scribano, Y.; Benoit, D. M. Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis Chem. Phys. Lett. 2008, 458, 384-387 10.1016/j.cplett.2008.05.001
    • (2008) Chem. Phys. Lett. , vol.458 , pp. 384-387
    • Scribano, Y.1    Benoit, D.M.2
  • 5
    • 84903367046 scopus 로고    scopus 로고
    • A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001)
    • Chulkov, S. K.; Benoit, D. M. A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001) J. Chem. Phys. 2013, 139, 214704 10.1063/1.4829461
    • (2013) J. Chem. Phys. , vol.139 , pp. 214704
    • Chulkov, S.K.1    Benoit, D.M.2
  • 8
    • 84912551852 scopus 로고    scopus 로고
    • Adsorption of water dimer on platinum(111): Identification of the - OH ⋯ Pt hydrogen bond
    • Motobayashi, K.; árnadóttir, L.; Matsumoto, C.; Stuve, E. M.; Jónsson, H.; Kim, Y.; Kawai, M. Adsorption of water dimer on platinum(111): Identification of the-OH ⋯ Pt hydrogen bond ACS Nano 2014, 8, 11583-11590 10.1021/nn504824z
    • (2014) ACS Nano , vol.8 , pp. 11583-11590
    • Motobayashi, K.1    Árnadóttir, L.2    Matsumoto, C.3    Stuve, E.M.4    Jónsson, H.5    Kim, Y.6    Kawai, M.7
  • 9
    • 0001531689 scopus 로고
    • Water adsorption on Pt(111): From isolated molecule to three-dimensional cluster
    • Ogasawara, H.; Yoshinobu, J.; Kawai, M. Water adsorption on Pt(111): from isolated molecule to three-dimensional cluster Chem. Phys. Lett. 1994, 231, 188-192 10.1016/0009-2614(94)01251-2
    • (1994) Chem. Phys. Lett. , vol.231 , pp. 188-192
    • Ogasawara, H.1    Yoshinobu, J.2    Kawai, M.3
  • 12
    • 36749105013 scopus 로고
    • Self-consistent field energies and wave functions for coupled oscillators
    • Bowman, J. M. Self-consistent field energies and wave functions for coupled oscillators J. Chem. Phys. 1978, 68, 608-610 10.1063/1.435782
    • (1978) J. Chem. Phys. , vol.68 , pp. 608-610
    • Bowman, J.M.1
  • 13
    • 0001319617 scopus 로고
    • Variational approaches to vibration-rotation spectroscopy for polyatomic molecules
    • Carney, G. C.; Sprandel, L. L.; Kern, C. W. Variational approaches to vibration-rotation spectroscopy for polyatomic molecules Adv. Chem. Phys. 1978, 37, 305-379 10.1002/9780470142561.ch6
    • (1978) Adv. Chem. Phys. , vol.37 , pp. 305-379
    • Carney, G.C.1    Sprandel, L.L.2    Kern, C.W.3
  • 14
    • 4243210177 scopus 로고
    • Approximate and exact quantum mechanical energies and eigenfunctions for a system of coupled oscillators
    • Cohen, M.; Greita, S.; McEarchran, R. P. Approximate and exact quantum mechanical energies and eigenfunctions for a system of coupled oscillators Chem. Phys. Lett. 1979, 60, 445-450 10.1016/0009-2614(79)80609-0
    • (1979) Chem. Phys. Lett. , vol.60 , pp. 445-450
    • Cohen, M.1    Greita, S.2    McEarchran, R.P.3
  • 15
    • 0000629786 scopus 로고
    • A semiclassical self-consistent field (SC SCF) approximation for eigenvalues of coupled-vibration systems
    • Gerber, R. B.; Ratner, M. A. A semiclassical self-consistent field (SC SCF) approximation for eigenvalues of coupled-vibration systems Chem. Phys. Lett. 1979, 68, 195-198 10.1016/0009-2614(79)80099-8
    • (1979) Chem. Phys. Lett. , vol.68 , pp. 195-198
    • Gerber, R.B.1    Ratner, M.A.2
  • 16
    • 0142055992 scopus 로고    scopus 로고
    • Møller-Plesset perturbation theory for vibrational wave functions
    • Christiansen, O. M. Møller-Plesset perturbation theory for vibrational wave functions J. Chem. Phys. 2003, 119, 5773-5781 10.1063/1.1601593
    • (2003) J. Chem. Phys. , vol.119 , pp. 5773-5781
    • Christiansen, O.M.1
  • 17
    • 0000563639 scopus 로고
    • Investigations of self-consistent field, SCF CI and virtual state configuration-interaction vibrational energies for a model three-mode system
    • Christoffel, K. M.; Bowman, J. M. Investigations of self-consistent field, SCF CI and virtual state configuration-interaction vibrational energies for a model three-mode system Chem. Phys. Lett. 1982, 85, 220-224 10.1016/0009-2614(82)80335-7
    • (1982) Chem. Phys. Lett. , vol.85 , pp. 220-224
    • Christoffel, K.M.1    Bowman, J.M.2
  • 18
    • 1442331124 scopus 로고    scopus 로고
    • Vibrational coupled cluster theory
    • Christiansen, O. Vibrational coupled cluster theory J. Chem. Phys. 2004, 120, 2149-2159 10.1063/1.1637579
    • (2004) J. Chem. Phys. , vol.120 , pp. 2149-2159
    • Christiansen, O.1
  • 19
    • 0030393223 scopus 로고    scopus 로고
    • n, n = 2,3,4,5: Vibrational self-consistent field with correlation corrections
    • n, n = 2,3,4,5: Vibrational self-consistent field with correlation corrections J. Chem. Phys. 1996, 105, 10332-10348 10.1063/1.472960
    • (1996) J. Chem. Phys. , vol.105 , pp. 10332-10348
    • Jung, J.O.1    Gerber, R.B.2
  • 20
    • 0001267761 scopus 로고    scopus 로고
    • Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field
    • Chaban, G. M.; Jung, J. O.; Gerber, R. B. Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field J. Chem. Phys. 1999, 111, 1823-1829 10.1063/1.479452
    • (1999) J. Chem. Phys. , vol.111 , pp. 1823-1829
    • Chaban, G.M.1    Jung, J.O.2    Gerber, R.B.3
  • 21
    • 80054791987 scopus 로고    scopus 로고
    • Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces
    • Benoit, D. M.; Madebene, B.; Ulusoy, I.; Mancera, L.; Scribano, Y.; Chulkov, S. Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces Beilstein J. Nanotechnol. 2011, 2, 427-447 10.3762/bjnano.2.48
    • (2011) Beilstein J. Nanotechnol. , vol.2 , pp. 427-447
    • Benoit, D.M.1    Madebene, B.2    Ulusoy, I.3    Mancera, L.4    Scribano, Y.5    Chulkov, S.6
  • 22
    • 0842290032 scopus 로고    scopus 로고
    • Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme
    • Benoit, D. M. Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme J. Chem. Phys. 2004, 120, 562-573 10.1063/1.1631817
    • (2004) J. Chem. Phys. , vol.120 , pp. 562-573
    • Benoit, D.M.1
  • 23
    • 33846071032 scopus 로고    scopus 로고
    • Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm
    • Benoit, D. M. Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm J. Chem. Phys. 2006, 125, 244110 10.1063/1.2423006
    • (2006) J. Chem. Phys. , vol.125 , pp. 244110
    • Benoit, D.M.1
  • 24
    • 57849102074 scopus 로고    scopus 로고
    • Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers
    • Benoit, D. M. Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers J. Chem. Phys. 2008, 129, 234304 10.1063/1.3040427
    • (2008) J. Chem. Phys. , vol.129 , pp. 234304
    • Benoit, D.M.1
  • 25
    • 0034319298 scopus 로고    scopus 로고
    • Anharmonic vibrational spectroscopy of glycine: Testing of ab initio and empirical Potentials
    • Chaban, G. M.; Jung, J. O.; Gerber, R. B. Anharmonic vibrational spectroscopy of glycine: testing of ab initio and empirical Potentials J. Phys. Chem. A 2000, 104, 10035-10044 10.1021/jp002297t
    • (2000) J. Phys. Chem. A , vol.104 , pp. 10035-10044
    • Chaban, G.M.1    Jung, J.O.2    Gerber, R.B.3
  • 26
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 29
    • 33847069985 scopus 로고    scopus 로고
    • Accessed 2015-11-02
    • ABINIT code. http://www.abinit.org, Accessed 2015, -11-02.
    • ABINIT Code
  • 30
    • 40149107023 scopus 로고    scopus 로고
    • Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
    • Peterson, K. A.; Adler, T. B.; Werner, H.-J. Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128, 084102 10.1063/1.2831537
    • (2008) J. Chem. Phys. , vol.128 , pp. 084102
    • Peterson, K.A.1    Adler, T.B.2    Werner, H.-J.3
  • 31
    • 56349130840 scopus 로고    scopus 로고
    • Optimized auxiliary basis sets for explicitly correlated methods
    • Yousaf, K. E.; Peterson, K. A. Optimized auxiliary basis sets for explicitly correlated methods J. Chem. Phys. 2008, 129, 184108 10.1063/1.3009271
    • (2008) J. Chem. Phys. , vol.129 , pp. 184108
    • Yousaf, K.E.1    Peterson, K.A.2
  • 32
    • 84948423854 scopus 로고    scopus 로고
    • Accessed: 2015-11-02
    • PVSCF code. http://www.pvscf.org, Accessed: 2015, -11-02.
    • PVSCF Code
  • 33
    • 0030245388 scopus 로고    scopus 로고
    • Algorithm 760: Rectangular-grid-data surface fitting that has the accuracy of a bicubic polynomial
    • Akima, H. Algorithm 760: Rectangular-grid-data surface fitting that has the accuracy of a bicubic polynomial ACM Transactions on Mathematical Software 1996, 22, 357-361 10.1145/232826.232854
    • (1996) ACM Transactions on Mathematical Software , vol.22 , pp. 357-361
    • Akima, H.1
  • 34
    • 26844506572 scopus 로고
    • The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions
    • Marston, C. C.; Balint-Kurti, G. G. The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions J. Chem. Phys. 1989, 91, 3571-3576 10.1063/1.456888
    • (1989) J. Chem. Phys. , vol.91 , pp. 3571-3576
    • Marston, C.C.1    Balint-Kurti, G.G.2
  • 35
    • 0026401726 scopus 로고
    • Two computer programs for solving the Schrödinger equation for bound-state eigenvalues and eigenfunctions using the Fourier grid Hamiltonian method
    • Balint-Kurti, G. G.; Ward, C. L.; Marston, C. C. Two computer programs for solving the Schrödinger equation for bound-state eigenvalues and eigenfunctions using the Fourier grid Hamiltonian method Comput. Phys. Commun. 1991, 67, 285-292 10.1016/0010-4655(91)90023-E
    • (1991) Comput. Phys. Commun. , vol.67 , pp. 285-292
    • Balint-Kurti, G.G.1    Ward, C.L.2    Marston, C.C.3
  • 36
    • 77956233191 scopus 로고    scopus 로고
    • First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the ⌈ approximation
    • Keçeli, M.; Hirata, S.; Yagi, K. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the ⌈ approximation J. Chem. Phys. 2010, 133, 034110 10.1063/1.3462238
    • (2010) J. Chem. Phys. , vol.133 , pp. 034110
    • Keçeli, M.1    Hirata, S.2    Yagi, K.3
  • 37
    • 4444340929 scopus 로고
    • Rotation-vibration spectra of deuterated water vapor
    • Benedict, W. S.; Gailar, N.; Plyler, E. K. Rotation-vibration spectra of deuterated water vapor J. Chem. Phys. 1956, 24, 1139-1165 10.1063/1.1742731
    • (1956) J. Chem. Phys. , vol.24 , pp. 1139-1165
    • Benedict, W.S.1    Gailar, N.2    Plyler, E.K.3
  • 38
    • 0001866747 scopus 로고
    • Vibration-rotation dipole moment operator for asymmetric rotors
    • Rao, K. Elsevier
    • Camy-Peyret, C.; Flaud, J.-M. Vibration-rotation dipole moment operator for asymmetric rotors. In Molecular Spectroscopy: Modern Research; Rao, K., Ed.; Elsevier, 1985; Vol. 3, pp 69-110.
    • (1985) Molecular Spectroscopy: Modern Research , vol.3 , pp. 69-110
    • Camy-Peyret, C.1    Flaud, J.-M.2
  • 39
    • 77956449136 scopus 로고    scopus 로고
    • Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis
    • Scribano, Y.; Lauvergnat, D. M.; Benoit, D. M. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis J. Chem. Phys. 2010, 133, 094103 10.1063/1.3476468
    • (2010) J. Chem. Phys. , vol.133 , pp. 094103
    • Scribano, Y.1    Lauvergnat, D.M.2    Benoit, D.M.3
  • 40
    • 3042533237 scopus 로고    scopus 로고
    • Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: Implementation and validation
    • Carbonniere, P.; Barone, V. Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation Chem. Phys. Lett. 2004, 392, 365-371 10.1016/j.cplett.2004.05.091
    • (2004) Chem. Phys. Lett. , vol.392 , pp. 365-371
    • Carbonniere, P.1    Barone, V.2
  • 41
    • 33748264793 scopus 로고    scopus 로고
    • Water adsorption on metal surfaces: A general picture from density functional theory studies
    • Meng, S.; Wang, E. G.; Gao, S. Water adsorption on metal surfaces: A general picture from density functional theory studies Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 69, 195404 10.1103/PhysRevB.69.195404
    • (2004) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.69 , pp. 195404
    • Meng, S.1    Wang, E.G.2    Gao, S.3
  • 42
    • 79955928101 scopus 로고    scopus 로고
    • Energy of molecularly adsorbed water on clean Pt(111) and Pt(111) with coadsorbed oxygen by calorimetry
    • Lew, W.; Crowe, M. C.; Karp, E.; Campbell, C. T. Energy of molecularly adsorbed water on clean Pt(111) and Pt(111) with coadsorbed oxygen by calorimetry J. Phys. Chem. C 2011, 115, 9164-9170 10.1021/jp201608x
    • (2011) J. Phys. Chem. C , vol.115 , pp. 9164-9170
    • Lew, W.1    Crowe, M.C.2    Karp, E.3    Campbell, C.T.4
  • 43
    • 0036569486 scopus 로고    scopus 로고
    • Growth of thin crystalline ice films on Pt(111)
    • Haq, S.; Harnett, J.; Hodgson, A. Growth of thin crystalline ice films on Pt(111) Surf. Sci. 2002, 505, 171-182 10.1016/S0039-6028(02)01152-4
    • (2002) Surf. Sci. , vol.505 , pp. 171-182
    • Haq, S.1    Harnett, J.2    Hodgson, A.3
  • 44
    • 77951680464 scopus 로고    scopus 로고
    • A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 46
    • 79952943559 scopus 로고    scopus 로고
    • Effect of the damping function in dispersion corrected density functional theory
    • Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the damping function in dispersion corrected density functional theory J. Comput. Chem. 2011, 32, 1456-1465 10.1002/jcc.21759
    • (2011) J. Comput. Chem. , vol.32 , pp. 1456-1465
    • Grimme, S.1    Ehrlich, S.2    Goerigk, L.3
  • 47
    • 84907316645 scopus 로고    scopus 로고
    • Theoretical study of the adsorption of benzene on coinage metals
    • Reckien, W.; Eggers, M.; Bredow, T. Theoretical study of the adsorption of benzene on coinage metals Beilstein J. Org. Chem. 2014, 10, 1775-1784 10.3762/bjoc.10.185
    • (2014) Beilstein J. Org. Chem. , vol.10 , pp. 1775-1784
    • Reckien, W.1    Eggers, M.2    Bredow, T.3
  • 48
    • 0346814244 scopus 로고
    • The selection rule in electron energy loss spectroscopy of adsorbed molecules
    • Sebastian, K. L. The selection rule in electron energy loss spectroscopy of adsorbed molecules J. Phys. C: Solid State Phys. 1980, 13, L115-L117 10.1088/0022-3719/13/6/004
    • (1980) J. Phys. C: Solid State Phys. , vol.13 , pp. L115-L117
    • Sebastian, K.L.1


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