메뉴 건너뛰기




Volumn 141, Issue 1, 2014, Pages

Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces

Author keywords

[No Author keywords available]

Indexed keywords

DIRECT METHANOL FUEL CELLS (DMFC); HYDROGEN BONDS; PLATINUM; SCANNING TUNNELING MICROSCOPY; STEAM REFORMING; STEREOCHEMISTRY; TRANSITION METALS;

EID: 84903976321     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4882863     Document Type: Article
Times cited : (29)

References (64)
  • 1
    • 35848951576 scopus 로고    scopus 로고
    • Methanol steam reforming for hydrogen production
    • 10.1021/cr050198b
    • D. R. Palo, R. A. Dagle, and J. D. Holladay, " Methanol steam reforming for hydrogen production," Chem. Rev. 107, 3992-4021 (2007). 10.1021/cr050198b
    • (2007) Chem. Rev. , vol.107 , pp. 3992-4021
    • Palo, D.R.1    Dagle, R.A.2    Holladay, J.D.3
  • 2
    • 59949096766 scopus 로고    scopus 로고
    • Direct methanol fuel cells: Fundamentals, problems and perspectives
    • 10.1007/978-0-387-46106-9-4
    • K. Scott and A. Shukla, " Direct methanol fuel cells: Fundamentals, problems and perspectives," Mod. Asp. Electrochem. 40, 127-227 (2007). 10.1007/978-0-387-46106-9-4
    • (2007) Mod. Asp. Electrochem. , vol.40 , pp. 127-227
    • Scott, K.1    Shukla, A.2
  • 3
    • 0019624078 scopus 로고
    • Water adsorption on metal surfaces: An electrochemical viewpoint
    • 10.1016/0042-207X(81)90043-9
    • J. Sass, K. Kretzschmar, and S. Holloway, " Water adsorption on metal surfaces: an electrochemical viewpoint," Vacuum 31, 483-486 (1981). 10.1016/0042-207X(81)90043-9
    • (1981) Vacuum , vol.31 , pp. 483-486
    • Sass, J.1    Kretzschmar, K.2    Holloway, S.3
  • 5
    • 84864327100 scopus 로고    scopus 로고
    • A molecular perspective of water at metal interfaces
    • 10.1038/nmat3354
    • J. Carrasco, A. Hodgson, and A. Michaelides, " A molecular perspective of water at metal interfaces," Nat. Mater. 11, 667-674 (2012). 10.1038/nmat3354
    • (2012) Nat. Mater. , vol.11 , pp. 667-674
    • Carrasco, J.1    Hodgson, A.2    Michaelides, A.3
  • 7
    • 42549124618 scopus 로고    scopus 로고
    • Direct observation of hydrogen-bond exchange within a single water dimer
    • 10.1103/PhysRevLett.100.166101
    • T. Kumagai, M. Kaizu, S. Hatta, H. Okuyama, and T. Aruga, " Direct observation of hydrogen-bond exchange within a single water dimer," Phys. Rev. Lett. 100, 166101 (2008). 10.1103/PhysRevLett.100.166101
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 166101
    • Kumagai, T.1    Kaizu, M.2    Hatta, S.3    Okuyama, H.4    Aruga, T.5
  • 9
    • 34047275435 scopus 로고    scopus 로고
    • Charge control of the water monolayer/Pd interface
    • 10.1016/j.cplett.2007.03.002
    • J. S. Filhol and M. L. Bocquet, " Charge control of the water monolayer/Pd interface," Chem. Phys. Lett. 438, 203-207 (2007). 10.1016/j.cplett.2007.03.002
    • (2007) Chem. Phys. Lett. , vol.438 , pp. 203-207
    • Filhol, J.S.1    Bocquet, M.L.2
  • 10
    • 80755168083 scopus 로고    scopus 로고
    • Hydrogen-bond imaging and engineering with a scanning tunnelling microscope
    • 10.1088/0022-3727/44/46/464004
    • H. Okuyama and I. Hamada, " Hydrogen-bond imaging and engineering with a scanning tunnelling microscope," J. Phys. D 44, 464004 (2011). 10.1088/0022-3727/44/46/464004
    • (2011) J. Phys. D , vol.44 , pp. 464004
    • Okuyama, H.1    Hamada, I.2
  • 11
    • 33748264793 scopus 로고    scopus 로고
    • Water adsorption on metal surfaces: A general picture from density functional theory studies
    • 10.1103/PhysRevB.69.195404
    • S. Meng, E. Wang, and S. Gao, " Water adsorption on metal surfaces: A general picture from density functional theory studies," Phys. Rev. B 69, 195404 (2004). 10.1103/PhysRevB.69.195404
    • (2004) Phys. Rev. B , vol.69 , pp. 195404
    • Meng, S.1    Wang, E.2    Gao, S.3
  • 12
    • 0142055513 scopus 로고
    • The interaction of water with solid surfaces: Fundamental aspects
    • 10.1016/0167-5729(87)90001-X
    • P. A. Thiel and T. E. Madey, " The interaction of water with solid surfaces: Fundamental aspects," Surf. Sci. Rep. 7, 211-385 (1987). 10.1016/0167-5729(87)90001-X
    • (1987) Surf. Sci. Rep. , vol.7 , pp. 211-385
    • Thiel, P.A.1    Madey, T.E.2
  • 13
    • 0036571188 scopus 로고    scopus 로고
    • The interaction of water with solid surfaces: Fundamental aspects revisited
    • 10.1016/S0167-5729(01)00020-6
    • M. Henderson, " The interaction of water with solid surfaces: Fundamental aspects revisited," Surf. Sci. Rep. 46, 1-308 (2002). 10.1016/S0167-5729(01)00020-6
    • (2002) Surf. Sci. Rep. , vol.46 , pp. 1-308
    • Henderson, M.1
  • 14
    • 69549088663 scopus 로고    scopus 로고
    • Water adsorption and the wetting of metal surfaces
    • 10.1016/j.surfre2009.07.001
    • A. Hodgson and S. Haq, " Water adsorption and the wetting of metal surfaces," Surf. Sci. Rep. 64, 381-451 (2009). 10.1016/j.surfrep.2009.07. 001
    • (2009) Surf. Sci. Rep. , vol.64 , pp. 381-451
    • Hodgson, A.1    Haq, S.2
  • 15
    • 33646409574 scopus 로고    scopus 로고
    • Molecular structure of water at interfaces: Wetting at the nanometer scale
    • 10.1021/cr040376l
    • A. Verdaguer, G. M. Sacha, H. Bluhm, and M. Salmeron, " Molecular structure of water at interfaces: Wetting at the nanometer scale," Chem. Rev. 106, 1478-1510 (2006). 10.1021/cr040376l
    • (2006) Chem. Rev. , vol.106 , pp. 1478-1510
    • Verdaguer, A.1    Sacha, G.M.2    Bluhm, H.3    Salmeron, M.4
  • 17
    • 33750176999 scopus 로고    scopus 로고
    • Density functional theory simulations of water-metal interfaces: Waltzing waters, a novel 2D ice phase, and more
    • 10.1007/s00339-006-3695-9
    • A. Michaelides, " Density functional theory simulations of water-metal interfaces: Waltzing waters, a novel 2D ice phase, and more," Appl. Phys. A 85, 415-425 (2006). 10.1007/s00339-006-3695-9
    • (2006) Appl. Phys. A , vol.85 , pp. 415-425
    • Michaelides, A.1
  • 18
    • 62849085846 scopus 로고    scopus 로고
    • Concluding remarks
    • 10.1039/b817311g
    • P. J. Feibelman, " Concluding remarks," Faraday Discuss. 141, 467 (2009). 10.1039/b817311g
    • (2009) Faraday Discuss. , vol.141 , pp. 467
    • Feibelman, P.J.1
  • 19
    • 34547558968 scopus 로고    scopus 로고
    • Ice nanoclusters at hydrophobic metal surfaces
    • 10.1038/nmat1940
    • A. Michaelides and K. Morgenstern, " Ice nanoclusters at hydrophobic metal surfaces," Nat. Mater. 6, 597-601 (2007). 10.1038/nmat1940
    • (2007) Nat. Mater. , vol.6 , pp. 597-601
    • Michaelides, A.1    Morgenstern, K.2
  • 20
    • 33748323074 scopus 로고    scopus 로고
    • Hydrogen bonds at metal surfaces: Universal scaling and quantification of substrate effects
    • 10.1016/j.susc.2006.05.053
    • G. Jones, S. J. Jenkins, and D. A. King, " Hydrogen bonds at metal surfaces: Universal scaling and quantification of substrate effects," Surf. Sci. 600, 224-228 (2006). 10.1016/j.susc.2006.05.053
    • (2006) Surf. Sci. , vol.600 , pp. 224-228
    • Jones, G.1    Jenkins, S.J.2    King, D.A.3
  • 21
    • 84874830428 scopus 로고    scopus 로고
    • Water and ammonia on Cu{110}: Comparative structure and bonding
    • 10.1039/c3cp42658k
    • G. Jones and S. J. Jenkins, " Water and ammonia on Cu{110}: Comparative structure and bonding," Phys. Chem. Chem. Phys. 15, 4785-4798 (2013). 10.1039/c3cp42658k
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 4785-4798
    • Jones, G.1    Jenkins, S.J.2
  • 22
    • 0036536802 scopus 로고    scopus 로고
    • Formation of the cyclic ice hexamer via excitation of vibrational molecular modes by the scanning tunneling microscope
    • 10.1063/1.1453965
    • K. Morgenstern and K.-H. Rieder, " Formation of the cyclic ice hexamer via excitation of vibrational molecular modes by the scanning tunneling microscope," J. Chem. Phys. 116, 5746 (2002). 10.1063/1.1453965
    • (2002) J. Chem. Phys. , vol.116 , pp. 5746
    • Morgenstern, K.1    Rieder, K.-H.2
  • 23
    • 57049186563 scopus 로고    scopus 로고
    • Hydroxyl chain formation on the Cu(110) surface: Watching water dissociation
    • 10.1021/jp807467x
    • J. Lee, D. C. Sorescu, K. D. Jordan, and J. T. Yates, " Hydroxyl chain formation on the Cu(110) surface: Watching water dissociation," J. Phys. Chem. C 112, 17672-17677 (2008). 10.1021/jp807467x
    • (2008) J. Phys. Chem. C , vol.112 , pp. 17672-17677
    • Lee, J.1    Sorescu, D.C.2    Jordan, K.D.3    Yates, J.T.4
  • 24
    • 53549110790 scopus 로고    scopus 로고
    • Vibrational study of water dimers on Pt(111) using a scanning tunneling microscope
    • 10.1016/j.susc.2007.11.033
    • K. Motobayashi, C. Matsumoto, Y. Kim, and M. Kawai, " Vibrational study of water dimers on Pt(111) using a scanning tunneling microscope," Surf. Sci. 602, 3136-3139 (2008). 10.1016/j.susc.2007.11.033
    • (2008) Surf. Sci. , vol.602 , pp. 3136-3139
    • Motobayashi, K.1    Matsumoto, C.2    Kim, Y.3    Kawai, M.4
  • 25
    • 0037072623 scopus 로고    scopus 로고
    • Water diffusion and clustering on Pd(111)
    • 10.1126/science.1075095
    • T. Mitsui, M. K. Rose, E. Fomin, D. F. Ogletree, and M. Salmeron, " Water diffusion and clustering on Pd(111)," Science 297, 1850-1852 (2002). 10.1126/science.1075095
    • (2002) Science , vol.297 , pp. 1850-1852
    • Mitsui, T.1    Rose, M.K.2    Fomin, E.3    Ogletree, D.F.4    Salmeron, M.5
  • 26
    • 0027553961 scopus 로고
    • In situ observation of water adsorption on Si(100) with scanning tunneling microscopy
    • 10.1016/0039-6028(93)90526-P
    • L. Andersohn and U. Köhler, " In situ observation of water adsorption on Si(100) with scanning tunneling microscopy," Surf. Sci. 284, 77-90 (1993). 10.1016/0039-6028(93)90526-P
    • (1993) Surf. Sci. , vol.284 , pp. 77-90
    • Andersohn, L.1    Köhler, U.2
  • 27
    • 0033963566 scopus 로고    scopus 로고
    • Formation of cyclic water hexamer in liquid helium: The smallest piece of ice
    • 10.1126/science.287.5451.293
    • K. Nauta, " Formation of cyclic water hexamer in liquid helium: The smallest piece of ice," Science 287, 293-295 (2000). 10.1126/science.287. 5451.293
    • (2000) Science , vol.287 , pp. 293-295
    • Nauta, K.1
  • 28
    • 24944440305 scopus 로고    scopus 로고
    • Electronic excitation of ice monomers on Au(111) by scanning tunneling microscopy - Vibrational spectra and induced processes
    • 10.1140/epjd/e2005-00224-4
    • H. Gawronski, K. Morgenstern, and K. H. Rieder, " Electronic excitation of ice monomers on Au(111) by scanning tunneling microscopy- Vibrational spectra and induced processes," Eur. Phys. J. D 35, 349-353 (2005). 10.1140/epjd/e2005-00224-4
    • (2005) Eur. Phys. J. D , vol.35 , pp. 349-353
    • Gawronski, H.1    Morgenstern, K.2    Rieder, K.H.3
  • 30
    • 79960419022 scopus 로고    scopus 로고
    • Investigation of boron nitride nanomesh interacting with water
    • 10.1021/jp110235y
    • Y. Ding, M. Iannuzzi, and J. Hutter, " Investigation of boron nitride nanomesh interacting with water," J. Phys. Chem. C 115, 13685-13692 (2011). 10.1021/jp110235y
    • (2011) J. Phys. Chem. C , vol.115 , pp. 13685-13692
    • Ding, Y.1    Iannuzzi, M.2    Hutter, J.3
  • 31
    • 33644962651 scopus 로고    scopus 로고
    • Growth of intact water ice on Ru(0001) between 140 and 160K: Experiment and density-functional theory calculations
    • 10.1103/PhysRevB.73.115414
    • S. Haq, C. Clay, G. Darling, G. Zimbitas, and A. Hodgson, " Growth of intact water ice on Ru(0001) between 140 and 160K: Experiment and density-functional theory calculations," Phys. Rev. B 73, 115414 (2006). 10.1103/PhysRevB.73.115414
    • (2006) Phys. Rev. B , vol.73 , pp. 115414
    • Haq, S.1    Clay, C.2    Darling, G.3    Zimbitas, G.4    Hodgson, A.5
  • 32
    • 84871384142 scopus 로고    scopus 로고
    • Energetics of adsorbed methanol and methoxy on Pt(111) by microcalorimetry
    • 10.1021/ja307465u
    • E. M. Karp, T. L. Silbaugh, M. C. Crowe, and C. T. Campbell, " Energetics of adsorbed methanol and methoxy on Pt(111) by microcalorimetry, " J. Am. Chem. Soc. 134, 20388-20395 (2012). 10.1021/ja307465u
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 20388-20395
    • Karp, E.M.1    Silbaugh, T.L.2    Crowe, M.C.3    Campbell, C.T.4
  • 33
    • 83655191163 scopus 로고    scopus 로고
    • Visualization of hydrogen bonding and associated chirality in methanol hexamers
    • 10.1103/PhysRevLett.107.256101
    • T. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides, and E. C. H. Sykes, " Visualization of hydrogen bonding and associated chirality in methanol hexamers," Phys. Rev. Lett. 107, 256101 (2011). 10.1103/PhysRevLett.107.256101
    • (2011) Phys. Rev. Lett. , vol.107 , pp. 256101
    • Lawton, T.J.1    Carrasco, J.2    Baber, A.E.3    Michaelides, A.4    Sykes, E.C.H.5
  • 35
    • 79955887490 scopus 로고    scopus 로고
    • Hydrogen-bonded networks in surface-bound methanol
    • 10.1021/jp201465d
    • A. E. Baber, T. J. Lawton, and E. C. H. Sykes, " Hydrogen-bonded networks in surface-bound methanol," J. Phys. Chem. C 115, 9157-9163 (2011). 10.1021/jp201465d
    • (2011) J. Phys. Chem. C , vol.115 , pp. 9157-9163
    • Baber, A.E.1    Lawton, T.J.2    Sykes, E.C.H.3
  • 36
    • 0000554989 scopus 로고
    • On the crystal structures, residual entropy and dielectric anomaly of methanol
    • 10.1107/S0365110X52001696
    • K. J. Tauer and W. N. Lipscomb, " On the crystal structures, residual entropy and dielectric anomaly of methanol," Acta Crystallogr. 5, 606-612 (1952). 10.1107/S0365110X52001696
    • (1952) Acta Crystallogr. , vol.5 , pp. 606-612
    • Tauer, K.J.1    Lipscomb, W.N.2
  • 37
    • 36449001591 scopus 로고
    • Molecular clusters and correlations in liquid methanol at room temperature
    • 10.1063/1.465266
    • S. Sarkar and R. N. Joarder, Molecular clusters and correlations in liquid methanol at room temperature," J. Chem. Phys. 99, 2032 (1993). 10.1063/1.465266
    • (1993) J. Chem. Phys. , vol.99 , pp. 2032
    • Sarkar, S.1    Joarder, R.N.2
  • 38
    • 69849092346 scopus 로고    scopus 로고
    • Selective oxidation of methanol to hydrogen over gold catalysts promoted by alkaline-earth-metal and lanthanum oxides
    • 10.1002/cssc.200900108
    • B. P. C. Hereijgers and B. M. Weckhuysen, " Selective oxidation of methanol to hydrogen over gold catalysts promoted by alkaline-earth-metal and lanthanum oxides," ChemSusChem 2, 743-748 (2009). 10.1002/cssc.200900108
    • (2009) ChemSusChem , vol.2 , pp. 743-748
    • Hereijgers, B.P.C.1    Weckhuysen, B.M.2
  • 39
    • 77955846175 scopus 로고    scopus 로고
    • Catalysts for methanol steam reforming - A review
    • 10.1016/j.apcatb.2010.06.015
    • S. Sá, H. Silva, L. Brandão, J. M. Sousa, and A. Mendes, " Catalysts for methanol steam reforming-A review," Appl. Catal. B Environ. 99, 43 (2010). 10.1016/j.apcatb.2010.06.015
    • (2010) Appl. Catal. B Environ. , vol.99 , pp. 43
    • Sá, S.1    Silva, H.2    Brandão, L.3    Sousa, J.M.4    Mendes, A.5
  • 40
    • 59949092678 scopus 로고    scopus 로고
    • Review of direct methanol fuel cells
    • 10.1007/978-0-387-46106-9-5
    • B. L. García and J. W. Weidner, " Review of direct methanol fuel cells," Mod. Aspects Electrochem. 40, 229-284 (2007). 10.1007/978-0-387-46106-9-5
    • (2007) Mod. Aspects Electrochem. , vol.40 , pp. 229-284
    • García, B.L.1    Weidner, J.W.2
  • 41
    • 78650182274 scopus 로고    scopus 로고
    • First-principles study on the origin of the different selectivities for methanol steam reforming on Cu(111) and Pd(111)
    • 10.1021/jp107678d
    • X.-K. Gu and W.-X. Li, " First-principles study on the origin of the different selectivities for methanol steam reforming on Cu(111) and Pd(111)," J. Phys. Chem. C 114, 21539-21547 (2010). 10.1021/jp107678d
    • (2010) J. Phys. Chem. C , vol.114 , pp. 21539-21547
    • Gu, X.-K.1    Li, W.-X.2
  • 42
    • 0001359744 scopus 로고    scopus 로고
    • Electrochemically etched nickel tips for spin polarized scanning tunneling microscopy
    • 10.1063/1.1311936
    • M. Cavallini and F. Biscarini, " Electrochemically etched nickel tips for spin polarized scanning tunneling microscopy," Rev. Sci. Instrum. 71, 4457 (2000). 10.1063/1.1311936
    • (2000) Rev. Sci. Instrum. , vol.71 , pp. 4457
    • Cavallini, M.1    Biscarini, F.2
  • 43
    • 42649089188 scopus 로고    scopus 로고
    • Surface chemistry of methanol on clean and atomic oxygen pre-covered Au(111)
    • 10.1021/jp0763735
    • J. Gong, D. W. Flaherty, R. A. Ojifinni, J. M. White, and C. B. Mullins, " Surface chemistry of methanol on clean and atomic oxygen pre-covered Au(111)," J. Phys. Chem. C 112, 5501-5509 (2008). 10.1021/jp0763735
    • (2008) J. Phys. Chem. C , vol.112 , pp. 5501-5509
    • Gong, J.1    Flaherty, D.W.2    Ojifinni, R.A.3    White, J.M.4    Mullins, C.B.5
  • 44
    • 0037457542 scopus 로고    scopus 로고
    • The structure of methanol and methoxy on Cu(111)
    • 10.1016/S0039-6028(03)00385-6
    • S. M. Johnston, A. Mulligan, V. Dhanak, and M. Kadodwala, " The structure of methanol and methoxy on Cu(111)," Surf. Sci. 530, 111-119 (2003). 10.1016/S0039-6028(03)00385-6
    • (2003) Surf. Sci. , vol.530 , pp. 111-119
    • Johnston, S.M.1    Mulligan, A.2    Dhanak, V.3    Kadodwala, M.4
  • 45
    • 34648840359 scopus 로고    scopus 로고
    • Experimental and theoretical study of reactivity trends for methanol on Co/Pt(111) and Ni/Pt(111) bimetallic surfaces
    • 10.1063/1.2768520
    • O. Skoplyak, C. A. Menning, M. A. Barteau, and J. G. Chen, " Experimental and theoretical study of reactivity trends for methanol on Co/Pt(111) and Ni/Pt(111) bimetallic surfaces," J. Chem. Phys. 127, 114707 (2007). 10.1063/1.2768520
    • (2007) J. Chem. Phys. , vol.127 , pp. 114707
    • Skoplyak, O.1    Menning, C.A.2    Barteau, M.A.3    Chen, J.G.4
  • 46
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmüller, " Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set," Phys. Rev. B 54, 11169-11186 (1996). 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 47
    • 72249104051 scopus 로고    scopus 로고
    • Chemical accuracy for the van der Waals density functional
    • 10.1088/0953-8984/22/2/022201
    • J. Klimeš, D. R. Bowler, and A. Michaelides, " Chemical accuracy for the van der Waals density functional," J. Phys. Condens. Matter 22, 022201 (2010). 10.1088/0953-8984/22/2/022201
    • (2010) J. Phys. Condens. Matter , vol.22 , pp. 022201
    • Klimeš, J.1    Bowler, D.R.2    Michaelides, A.3
  • 48
    • 3242718844 scopus 로고    scopus 로고
    • Van der Waals density functional for general geometries
    • 10.1103/PhysRevLett.92.246401
    • M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, " Van der Waals density functional for general geometries," Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
    • (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
    • Dion, M.1    Rydberg, H.2    Schröder, E.3    Langreth, D.C.4    Lundqvist, B.I.5
  • 49
    • 79960645403 scopus 로고    scopus 로고
    • Van der Waals density functionals applied to solids
    • 10.1103/PhysRevB.83.195131
    • J. Klimeš, D. R. Bowler, and A. Michaelides, " Van der Waals density functionals applied to solids," Phys. Rev. B 83, 195131 (2011). 10.1103/PhysRevB.83.195131
    • (2011) Phys. Rev. B , vol.83 , pp. 195131
    • Klimeš, J.1    Bowler, D.R.2    Michaelides, A.3
  • 50
    • 84896784877 scopus 로고    scopus 로고
    • Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
    • 10.1063/1.4866175
    • J. Carrasco, W. Liu, A. Michaelides, and A. Tkatchenko, " Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces," J. Chem. Phys. 140, 084704 (2014). 10.1063/1.4866175
    • (2014) J. Chem. Phys. , vol.140 , pp. 084704
    • Carrasco, J.1    Liu, W.2    Michaelides, A.3    Tkatchenko, A.4
  • 51
    • 84903362546 scopus 로고    scopus 로고
    • On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
    • 10.1063/1.4824481
    • B. Santra, J. Klimes, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler, " On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures," J. Chem. Phys. 139, 154702 (2013). 10.1063/1.4824481
    • (2013) J. Chem. Phys. , vol.139 , pp. 154702
    • Santra, B.1    Klimes, J.2    Tkatchenko, A.3    Alfè, D.4    Slater, B.5    Michaelides, A.6    Car, R.7    Scheffler, M.8
  • 52
    • 84871062092 scopus 로고    scopus 로고
    • Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
    • 10.1103/PhysRevB.86.245405
    • W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko, " Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding," Phys. Rev. B 86, 245405 (2012). 10.1103/PhysRevB.86.245405
    • (2012) Phys. Rev. B , vol.86 , pp. 245405
    • Liu, W.1    Carrasco, J.2    Santra, B.3    Michaelides, A.4    Scheffler, M.5    Tkatchenko, A.6
  • 53
    • 81755171896 scopus 로고    scopus 로고
    • The energy of hydroxyl coadsorbed with water on Pt(111)
    • 10.1021/jp207350r
    • W. Lew, M. C. Crowe, C. T. Campbell, J. Carrasco, and A. Michaelides, " The energy of hydroxyl coadsorbed with water on Pt(111)," J. Phys. Chem. C 115, 23008-23012 (2011). 10.1021/jp207350r
    • (2011) J. Phys. Chem. C , vol.115 , pp. 23008-23012
    • Lew, W.1    Crowe, M.C.2    Campbell, C.T.3    Carrasco, J.4    Michaelides, A.5
  • 54
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, " From ultrasoft pseudopotentials to the projector augmented-wave method," Phys. Rev. B 59, 1758-1775 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 55
    • 18344373200 scopus 로고
    • Theory and application for the scanning tunneling microscope
    • 10.1103/PhysRevLett.50.1998
    • J. Tersoff and D. R. Hamann, " Theory and application for the scanning tunneling microscope," Phys. Rev. Lett. 50, 1998-2001 (1983). 10.1103/PhysRevLett.50.1998
    • (1983) Phys. Rev. Lett. , vol.50 , pp. 1998-2001
    • Tersoff, J.1    Hamann, D.R.2
  • 56
    • 2142825750 scopus 로고    scopus 로고
    • 2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
    • 10.1103/PhysRevB.69.113404
    • 2O-ice adsorption and dissociation on metal surfaces from first-principles simulations," Phys. Rev. B 69, 113404 (2004). 10.1103/PhysRevB.69.113404
    • (2004) Phys. Rev. B , vol.69 , pp. 113404
    • Michaelides, A.1    Alavi, A.2    King, D.3
  • 57
    • 0000005887 scopus 로고
    • Scanning tunneling microscopy observations on the reconstructed Au(111) surface: Atomic structure, long-range superstructure, rotational domains, and surface defects
    • 10.1103/PhysRevB.42.9307
    • J. Barth, H. Brune, G. Ertl, and R. Behm, " Scanning tunneling microscopy observations on the reconstructed Au(111) surface: Atomic structure, long-range superstructure, rotational domains, and surface defects." Phys. Rev. B 42, 9307-9318 (1990). 10.1103/PhysRevB.42.9307
    • (1990) Phys. Rev. B , vol.42 , pp. 9307-9318
    • Barth, J.1    Brune, H.2    Ertl, G.3    Behm, R.4
  • 58
    • 0001505005 scopus 로고
    • Determination of atom positions at stacking-fault dislocations on Au (111) by scanning tunneling microscopy
    • 10.1103/PhysRevB.39.7988
    • C. Wöll, S. Chiang, R. J. Wilson, P. H. Lippel, and C. Woll, " Determination of atom positions at stacking-fault dislocations on Au (111) by scanning tunneling microscopy," Phys. Rev. B 39, 7988-7991 (1989). 10.1103/PhysRevB.39.7988
    • (1989) Phys. Rev. B , vol.39 , pp. 7988-7991
    • Wöll, C.1    Chiang, S.2    Wilson, R.J.3    Lippel, P.H.4    Woll, C.5
  • 59
    • 44949287434 scopus 로고
    • Step effects in the thermal decomposition of methanol on Pt(111)
    • 10.1016/0039-6028(90)90175-8
    • K. D. Gibson and L. H. Dubois, " Step effects in the thermal decomposition of methanol on Pt(111)," Surf. Sci. 233, 59-64 (1990). 10.1016/0039-6028(90)90175-8
    • (1990) Surf. Sci. , vol.233 , pp. 59-64
    • Gibson, K.D.1    Dubois, L.H.2
  • 60
    • 77954556671 scopus 로고    scopus 로고
    • Pentagons and heptagons in the first water layer on Pt(111)
    • 10.1103/PhysRevLett.105.026102
    • S. Nie, P. J. Feibelman, N. C. Bartelt, and K. Thürmer, " Pentagons and heptagons in the first water layer on Pt(111)," Phys. Rev. Lett. 105, 026102 (2010). 10.1103/PhysRevLett.105.026102
    • (2010) Phys. Rev. Lett. , vol.105 , pp. 026102
    • Nie, S.1    Feibelman, P.J.2    Bartelt, N.C.3    Thürmer, K.4
  • 62
    • 0001161218 scopus 로고
    • Structure of the A-phase of solid methanol
    • 10.1080/00268978900101291
    • B. H. Torrie, S.-X. Weng, and B. M. Powell, " Structure of the A-phase of solid methanol," Mol. Phys. 67, 575-581 (1989). 10.1080/00268978900101291
    • (1989) Mol. Phys. , vol.67 , pp. 575-581
    • Torrie, B.H.1    Weng, S.-X.2    Powell, B.M.3
  • 63
    • 34547773133 scopus 로고    scopus 로고
    • Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'
    • A. Michaelides, " Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'," Faraday Discuss. 136, 287-297 (2007); 10.1039/b616689j
    • (2007) Faraday Discuss. , vol.136 , pp. 287-297
    • Michaelides, A.1
  • 64
    • 84904025106 scopus 로고    scopus 로고
    • 10.1039/B709265M
    • A. Michaelides, Faraday Discuss. 136, 309-328 (2007). 10.1039/B709265M
    • (2007) Faraday Discuss. , vol.136 , pp. 309-328
    • Michaelides, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.