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Volumn 15, Issue 18, 2015, Pages 1859-1867

Ab Initio studies of anatase TiO2 (101) surface-supported au8 clusters

Author keywords

Au cluster; Density functional theory; Electronic structure; Surface (101); TiO2 anatase; VdW DF

Indexed keywords

GOLD DERIVATIVE; TITANIUM DIOXIDE; GOLD; TITANIUM;

EID: 84934760513     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/1568026615666150506151826     Document Type: Article
Times cited : (16)

References (43)
  • 1
    • 37249089714 scopus 로고    scopus 로고
    • Gold nanoparticles: Interesting optical properties and recent applications in cancer diagnostics and therapy
    • [I] Huang, X.; Jain, P. K.; El-Sayed, I. H.; El-Sayed, M. A.; Gold nanoparticles: interesting optical properties and recent applications in cancer diagnostics and therapy. Nanomedicine, 2007, 2(5), 681-693.
    • (2007) Nanomedicine , vol.2 , Issue.5 , pp. 681-693
    • Huang, X.1    Jain, P.K.2    El-Sayed, I.H.3    El-Sayed, M.A.4
  • 2
    • 0001670207 scopus 로고
    • Correlations in space and time and dynamical diffraction of high-energy electrons by crystals
    • Dudarev, S. L.; Peng, L.; Whelan, M. J.; Correlations in space and time and dynamical diffraction of high-energy electrons by crystals. Phys. Rev. B: Condens. Matter., 1993, 48(18), 13408-13429.
    • (1993) Phys. Rev. B: Condens. Matter. , vol.48 , Issue.18 , pp. 13408-13429
    • Dudarev, S.L.1    Peng, L.2    Whelan, M.J.3
  • 3
    • 34547486889 scopus 로고    scopus 로고
    • Titanium dioxide nanomaterials: Synthesis, properties, modifications, and applications
    • Chen, X.; Mao, S. S.; Titanium dioxide nanomaterials: synthesis, properties, modifications, and applications. Chem. Rev., 2007, 107(7), 2891-2959.
    • (2007) Chem. Rev. , vol.107 , Issue.7 , pp. 2891-2959
    • Chen, X.1    Mao, S.S.2
  • 4
    • 67650675151 scopus 로고    scopus 로고
    • Gold and nano-gold in medicine: Overview, toxicology and perspectives
    • Panyala, N. R.; Pena-Mendez, E. M.; Havel, J.; Gold and nano-gold in medicine: overview, toxicology and perspectives. J. Appl. Biomed., 2009, 7(2), 75-91.
    • (2009) J. Appl. Biomed. , vol.7 , Issue.2 , pp. 75-91
    • Panyala, N.R.1    Pena-Mendez, E.M.2    Havel, J.3
  • 5
    • 0035854541 scopus 로고    scopus 로고
    • Visible- light photocatalysis in nitrogen-doped titanium oxides
    • Asahi, R.; Morikawa, T.; Ohwaki, T.; Aoki, K.; Taga, Y.; Visible- light photocatalysis in nitrogen-doped titanium oxides. Science, 2001, 293(5528), 269-271.
    • (2001) Science , vol.293 , Issue.5528 , pp. 269-271
    • Asahi, R.1    Morikawa, T.2    Ohwaki, T.3    Aoki, K.4    Taga, Y.5
  • 7
    • 79955463005 scopus 로고    scopus 로고
    • Glucose oxidase and ferrocene labels immobilized at Au/TiO2 nanocomposites with high load amount and activity for sensitive immunoelectrochemical measurement of ProGRP biomarker
    • Zhuo, Y.; Chai, Y. Q.; Yuan, R.; Mao, L.; Yuan, Y. L.; Han, J.; Glucose oxidase and ferrocene labels immobilized at Au/TiO2 nanocomposites with high load amount and activity for sensitive immunoelectrochemical measurement of ProGRP biomarker. Biosens. Bioelectron., 2011, 26(9), 3838-3844.
    • (2011) Biosens. Bioelectron. , vol.26 , Issue.9 , pp. 3838-3844
    • Zhuo, Y.1    Chai, Y.Q.2    Yuan, R.3    Mao, L.4    Yuan, Y.L.5    Han, J.6
  • 8
    • 84898434935 scopus 로고    scopus 로고
    • A fresh look at an old nano-technology: Catalysis
    • Freund, H. J.; Nilius, N.; Risse, T.; Schauermann, S.; A fresh look at an old nano-technology: catalysis. Phys. Chem., 2014, 16(18), 8148-8167.
    • (2014) Phys. Chem. , vol.16 , Issue.18 , pp. 8148-8167
    • Freund, H.J.1    Nilius, N.2    Risse, T.3    Schauermann, S.4
  • 10
    • 84882590153 scopus 로고    scopus 로고
    • Electron microscopy study of gold nanoparticles deposited on transition metal oxides
    • Akita, T.; Kohyama, M.; Haruta, M.; Electron microscopy study of gold nanoparticles deposited on transition metal oxides. Acc. Chem. Res., 2013, 46(8), 1773-1782.
    • (2013) Acc. Chem. Res. , vol.46 , Issue.8 , pp. 1773-1782
    • Akita, T.1    Kohyama, M.2    Haruta, M.3
  • 11
    • 34447107438 scopus 로고    scopus 로고
    • Heterogeneous gold-based catalysis for green chemistry: Low-temperature CO oxidation and propene oxidation
    • Min, B. K.; Friend, C. M.; Heterogeneous gold-based catalysis for green chemistry: low-temperature CO oxidation and propene oxidation. Chem. Rev., 2007, 107(6), 2709-2724.
    • (2007) Chem. Rev. , vol.107 , Issue.6 , pp. 2709-2724
    • Min, B.K.1    Friend, C.M.2
  • 12
    • 38349166438 scopus 로고    scopus 로고
    • Small Au and Pt clusters at the anatase TiO2(101) surface: behavior at terraces, steps, and surface oxygen vacancies
    • Gong, X. Q.; Selloni, A.; Dulub, O.; Jacobson, P.; Diebold, U.; Small Au and Pt clusters at the anatase TiO2(101) surface: behavior at terraces, steps, and surface oxygen vacancies. J. Am. Chem. Soc., 2008, 130(1), 370-381.
    • (2008) J. Am. Chem. Soc. , vol.130 , Issue.1 , pp. 370-381
    • Gong, X.Q.1    Selloni, A.2    Dulub, O.3    Jacobson, P.4    Diebold, U.5
  • 13
    • 67649482355 scopus 로고    scopus 로고
    • Local ordering and electronic signatures of submonolayer water on anatase TiO2(101)
    • He, Y.; Tilocca, A.; Dulub, O.; Selloni, A.; Diebold, U.; Local ordering and electronic signatures of submonolayer water on anatase TiO2(101). Nat. Mater., 2009, 8(7), 585-589.
    • (2009) Nat. Mater. , vol.8 , Issue.7 , pp. 585-589
    • He, Y.1    Tilocca, A.2    Dulub, O.3    Selloni, A.4    Diebold, U.5
  • 14
    • 33645961845 scopus 로고    scopus 로고
    • Titanium dioxide photocatalysis: Present situation and future approaches
    • Fujishima, A.; Zhang, X.; Titanium dioxide photocatalysis: present situation and future approaches. Comptes Rendus Chimie, 2006, 9(5), 750-760.
    • (2006) Comptes Rendus Chimie , vol.9 , Issue.5 , pp. 750-760
    • Fujishima, A.1    Zhang, X.2
  • 15
    • 35348875044 scopus 로고
    • Electrochemical photolysis of water at a semiconductor electrode
    • Fujishima, A.; Honda, K.; Electrochemical photolysis of water at a semiconductor electrode. Nature, 1972, 238(5358), 37-38.
    • (1972) Nature , vol.238 , Issue.5358 , pp. 37-38
    • Fujishima, A.1    Honda, K.2
  • 16
    • 0000681160 scopus 로고    scopus 로고
    • Structure and energetics of water adsorbed at TiO2 anatase(101) and (001) surfaces
    • Vittadini, A., Selloni, A., Rotzinger, F. P., & Grätzel, M.; Structure and energetics of water adsorbed at TiO2 anatase(101) and (001) surfaces. Phys. Rev. Lett., 1998, 81(14), 2954.
    • (1998) Phys. Rev. Lett. , vol.81 , Issue.14
    • Vittadini, A.1    Selloni, A.2    Rotzinger, F.P.3    Grätzel, M.4
  • 17
    • 33846439054 scopus 로고    scopus 로고
    • Comparison of the electronic structure of anatase and rutile TiO 2 single-crystal surfaces using resonant photoemission and X-ray absorption spectroscopy
    • Thomas, A. G.; Flavell, W. R.; Mallick, A. K.; Kumarasinghe, A. R.; Tsoutsou, D.; Khan, N.; Wiame, F.; Comparison of the electronic structure of anatase and rutile TiO 2 single-crystal surfaces using resonant photoemission and X-ray absorption spectroscopy. Phys. Rev. B, 2007, 75(3), 035105.
    • (2007) Phys. Rev. B , vol.75 , Issue.3 , pp. 035105
    • Thomas, A.G.1    Flavell, W.R.2    Mallick, A.K.3    Kumarasinghe, A.R.4    Tsoutsou, D.5    Khan, N.6    Wiame, F.7
  • 18
    • 0141953692 scopus 로고    scopus 로고
    • One step towards bridging the materials gap: Surfacestudiesof TiO2 anatase
    • Diebold, U.; Ruzycki, N., Herman, G. S.; Selloni, A.; One step towards bridging the materials gap: surfacestudiesof TiO2 anatase. Catal.Today, 2003, 85, 93-100.
    • (2003) Catal.Today , vol.85 , pp. 93-100
    • Diebold, U.1    Ruzycki, N.2    Herman, G.S.3    Selloni, A.4
  • 19
    • 68849131789 scopus 로고    scopus 로고
    • Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101
    • Cheng, H.; Selloni, A.; Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101). J. Chem. Phys., 2009, 131(5), 054703.
    • (2009) J. Chem. Phys , vol.131 , Issue.5 , pp. 054703
    • Cheng, H.1    Selloni, A.2
  • 20
    • 84860764193 scopus 로고    scopus 로고
    • The surface science approach for understanding reactions on oxide powders: The importance of IR spectroscopy
    • Xu, M.; Noei, H.; Fink, K.; Muhler, M.; Wang, Y.; Woll, C.; The surface science approach for understanding reactions on oxide powders: the importance of IR spectroscopy. Angew. Chem. Int. Ed. Engl., 2012, 51(19), 4731-4734.
    • (2012) Angew. Chem. Int. Ed. Engl., , vol.51 , Issue.19 , pp. 4731-4734
    • Xu, M.1    Noei, H.2    Fink, K.3    Muhler, M.4    Wang, Y.5    Woll, C.6
  • 21
    • 49249126398 scopus 로고    scopus 로고
    • Anatase shows its reactive side
    • Selloni, A.; Crystal growth: Anatase shows its reactive side. Nat. Mater., 2008, 7(8), 613-615.
    • (2008) Nat. Mater. , vol.7 , Issue.8 , pp. 613-615
    • Selloni, A.1    Growth, C.2
  • 23
    • 12844286241 scopus 로고
    • Ab initio molecular dynamics for liquid metals
    • Kresse, G.; Hafner, J.; Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 1993, 47, R558.
    • (1993) Phys. Rev. B , vol.47 , pp. R558
    • Kresse, G.1    Hafner, J.2
  • 24
    • 27744460065 scopus 로고
    • Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
    • Kresse Hafner, J.; Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B, 1994, 49, 14251.
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse Hafner, J.1
  • 25
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
    • Kresse, G. F.; Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Comput. Mater. Sci., 1996, 6(1), 15-50.
    • (1996) Comput. Mater. Sci. , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.F.1
  • 26
    • 58049126833 scopus 로고    scopus 로고
    • Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO2
    • Mattioli, G.; Filippone, F.; Alippi, P.; Amore Bonapasta, A.; Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO2. Phys. Rev. B, 2008, 78, 241201R.
    • (2008) Phys. Rev. B , vol.78 , pp. 241201R
    • Mattioli, G.1    Filippone, F.2    Alippi, P.3    Amore Bonapasta, A.4
  • 27
    • 0011236321 scopus 로고    scopus 로고
    • From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Phys
    • Kresse, G.; From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Phys. Rev. B, 1999, 59(3), 1758.
    • (1999) Rev. B , vol.59 , Issue.3 , pp. 1758
    • Kresse, G.1
  • 28
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P. B.K.; Ernzerhof, M.; Generalized Gradient Approximation Made Simple. Phys. Rev. Lett., 1996, 77(18), 3865.
    • (1996) Phys. Rev. Lett. , vol.77 , Issue.18 , pp. 3865
    • Perdew, J.1    Ernzerhof, M.2
  • 29
    • 54849426021 scopus 로고    scopus 로고
    • Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
    • Finazzi, E.; Di Valentin, C.; Pacchioni, G.; Selloni, A.; Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations. J. Chem. Phys., 2008, 129(15), 154113.
    • (2008) J. Chem. Phys., , vol.129 , Issue.15 , pp. 154113
    • Finazzi, E.1    Di Valentin, C.2    Pacchioni, G.3    Selloni, A.4
  • 30
    • 79960645403 scopus 로고    scopus 로고
    • Van der Waals density functionals applied to solids.
    • Klimeš, J.; David R, Bowler; Michaelides, A.; Van der Waals density functionals applied to solids. Phys. Rev. B, 2011, 83(19), 195131.
    • (2011) Phys. Rev. B , vol.83 , Issue.19 , pp. 195131
    • Klimeš, J.1    Davidbowler, R.2    Michaelides, A.3
  • 33
    • 33744607543 scopus 로고
    • Theory of the scanning tunneling microscope
    • Tersoff, J.; Hamann, D. R.; Theory of the scanning tunneling microscope. Phys. Rev. B: Condens. Matter., 1985, 31(2), 805-813.
    • (1985) Phys. Rev. B: Condens. Matter. , vol.31 , Issue.2 , pp. 805-813
    • Tersoff, J.1    Hamann, D.R.2
  • 34
    • 51149113979 scopus 로고    scopus 로고
    • Atomic and electronic structure of gold clusters: Understanding flakes, cages and superatoms from simple concepts
    • Häkkinen, H.; Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts. Chem. Soc. Rev., 2008, 37(9), 1847-1859.
    • (2008) Chem. Soc. Rev. , vol.37 , Issue.9 , pp. 1847-1859
    • Häkkinen, H.1
  • 35
    • 33749342051 scopus 로고    scopus 로고
    • Role of Au(+) in supporting and activating Au7 on TiO2(110
    • Wang, J. G.; Hammer, B.; Role of Au(+) in supporting and activating Au7 on TiO2(110). Phys. Rev. Lett., 2006, 97(13), 136107.
    • (2006) Phys. Rev. Lett. , vol.97 , Issue.13 , pp. 136107
    • Wang, J.G.1    Hammer, B.2
  • 36
    • 51149113979 scopus 로고    scopus 로고
    • Atomic and electronic structure of gold clusters: Understanding flakes, cages and superatoms from simple concepts
    • Hakkinen, H.; Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts. Chem. Soc. Rev., 2008, 37(9), 1847-1859.
    • (2008) Chem. Soc. Rev. , vol.37 , Issue.9 , pp. 1847-1859
    • Hakkinen, H.1
  • 37
    • 34548263658 scopus 로고    scopus 로고
    • Electronic structure of MgO-supported Au clusters: Quantum dots probed by scanning tunneling microscopy
    • Walter, M.; Frondelius, P.; Honkala, K.; Hakkinen, H.; Electronic structure of MgO-supported Au clusters: quantum dots probed by scanning tunneling microscopy. Phys. Rev. Lett., 2007, 99(9), 096102.
    • (2007) Phys. Rev. Lett. , vol.99 , Issue.9 , pp. 096102
    • Walter, M.1    Frondelius, P.2    Honkala, K.3    Hakkinen, H.4
  • 38
    • 68849131789 scopus 로고    scopus 로고
    • Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2 (101
    • Cheng, H.; Selloni, A.; Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2 (101). J. Chem. Phys., 2009, 131(5), 054703.
    • (2009) J. Chem. Phys , vol.131 , Issue.5 , pp. 054703
    • Cheng, H.1    Selloni, A.2
  • 39
    • 63649103050 scopus 로고    scopus 로고
    • Evidence for the predominance of subsurface defects on reduced anatase TiO2(101
    • He, Y.; Dulub, O.; Cheng, H.; Selloni, A.; Diebold, U.; Evidence for the predominance of subsurface defects on reduced anatase TiO2(101). Phys. Rev. Lett., 2009, 102(10), 106105.
    • (2009) Phys. Rev. Lett. , vol.102 , Issue.10 , pp. 106105
    • He, Y.1    Dulub, O.2    Cheng, H.3    Selloni, A.4    Diebold, U.5
  • 41
    • 84901454084 scopus 로고    scopus 로고
    • Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy
    • Li, Y., Gao, Y.; Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy. Phys. Rev. Lett., 2014, 112, 206101.
    • (2014) Phys. Rev. Lett. , vol.112 , pp. 206101
    • Li, Y.1    Gao, Y.2
  • 42
    • 78049267359 scopus 로고    scopus 로고
    • DFT study of bimetallic palladium-gold clusters Pd n Au m of low nuclearities (n+ m≤ 14)
    • Zanti, G.; Peeters, D.; DFT study of bimetallic palladium-gold clusters Pd n Au m of low nuclearities (n+ m≤ 14). J. Phys. Chem. A, 2010, 114(38), 10345-10356.
    • (2010) J. Phys. Chem. A , vol.114 , Issue.38 , pp. 10345-10356
    • Zanti, G.1    Peeters, D.2
  • 43
    • 84879861054 scopus 로고    scopus 로고
    • A DFT study of adsorption of perylene on clean and altered anatase(101) TiO2. Phys
    • Ikalainen, S.; Laasonen, K.; A DFT study of adsorption of perylene on clean and altered anatase(101) TiO2. Phys. Chem., 2013, 15(28), 11673-11678.
    • (2013) Chem. , vol.15 , Issue.28 , pp. 11673-11678
    • Ikalainen, S.1    Laasonen, K.2


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