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HomeMaterials Science ForumMaterials Science Forum Vol. 502First-Principles Calculations of Metal/Oxide...

First-Principles Calculations of Metal/Oxide Interfaces: Effects of Interface Stoichiometry

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Abstract:

Ab initio pseudopotential calculations of Cu/Al2O3 and Au/TiO2 interfaces have revealed strong effects of interface stoichiometry. About the Cu/Al2O3 system used for coatings and electronic devices, the interfacial bond of the O-terminated (O-rich) Cu/Al2O3(0001) interface is very strong with ionic and covalent Cu-O interactions, although that of the Al-terminated (stoichiometric) one is rather weak with electrostatic and Cu-Al hybridization interactions. About the Au/TiO2 system with unique catalytic activity, the adhesive energy between non-stoichiometric (Ti-rich or O-rich) TiO2(110) surface and a Au layer is very large, and there occur substantial charge transfer and orbital hybridization, which should have close relations to the catalytic activity.

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Periodical:

Materials Science Forum (Volume 502)

Pages:

27-32

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.502.27

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Online since:

December 2005

Authors:

Masanori Kohyama, Shingo Tanaka, Kazuyuki Okazaki, Rui Yang, Yoshitada Morikawa

Keywords:

Density Function Theory (DFT), Gold Catalyst, Interfacial Electronic Structure, Tensile Strength

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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[1] M.W. Finnis: J. Phys. Condens. Matter 8 (1996) 5811.

[2] T. Hong, J.R. Smith and D.J. Srolovitz: Acta Mater. 43 (1995) 2721.

[3] R. Benedek, M. Minkoff and L.H. Yamg: Phys. Rev. B 54 (1995) 7697.

[4] I.G. Batyrev and L. Kleinman: Phys. Rev. B 64 (2000) 033410.

[5] W. Zhang, J.R. Smith and A.G. Evans: Acta Mater. 50 (2002) 3803.

[6] S. Tanaka and M. Kohyama: Phys. Rev. B 64 (2001) 235308; Appl. Surf. Sci. 216 (2003) 471.

[7] S. Tanaka, R. Yang, M. Kohyama, T. Sasaki, K. Matsunaga and Y. Ikuhara: Mater. Trans. 45 (2004) (1973).

[8] R. Yang, S. Tanaka and M. Kohyama: Phil. Mag. Lett. 84 (2004) 425.

[9] K. Okazaki, Y. Morikawa, S. Tanaka, K. Tanaka and M. Kohyama: Phys. Rev. B 69 (2004) 235404.

[10] M. Haruta: Catal. Today 36 (1997) 153.

[11] J.P. Perdew and A. Zunger: Phys. Rev. B 23 (1981) 5048.

[12] N. Troullier and J.L. Martins: Phys. Rev. B 43 (1991) (1993).

[13] T. Tamura, G.H. Lu, R. Yamamoto, M. Kohyama, S. Tanaka and Y. Tateizumi: Modell. Simul. Mater. Sci. Eng. 12 (2004) 945.

[14] P.W. Tasker and A.M. Stoneham: J. Chimie Phys. 84 (1987) 149.

[15] T. Sasaki, K. Matsunaga, H. Ohta, H. Hosono, T. Yamamoto and Y. Ikuhara: J. Soc. Mater. Sci. Jpn 52 (2003) 555; Sci. Tech. Adv. Mater. 4 (2003) 575.

[16] M. Kohyama: Phil. Mag. Lett. 79 (1999) 659; Phys. Rev. B 65 (2002) 184107.

[17] R. Benedek, D.N. Seidman, M. Minkoff, L.H. Yang and A. Alavi: Phys. Rev. B 60 (1999) 16094.

[18] S.V. Dmitriev, N. Yoshikawa, M. Kohyama, S. Tanaka, R. Yang and Y. Kagawa: Acta Mater. 52 (2004) (1959).

[19] J.P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. 77 (1996) 3865.

[20] D. Vandervilt: Phys Rev. B 41 (1990) 7892.

[21] E. Wahlsröm, N. Lopez, R. Schaub, P. Thostrup, A. Rønnau, C. Afirch, E. Laegsgaard, J.K. Nørskov and F. Besenbacher: Phys. Rev. Lett. 90 (2003) 026101.

[22] Y. Wang and G.S. Hwang: Surf. Sci. 542 (2003) 3225.

[23] T. Akita, K. Tanaka, S. Tsubota and M. Haruta: J. Electro. Microsco. 49 (2000) 657.

[24] S. Ichikawa, T. Akita, M. Okumura, M. Haruta, K. Tanaka and M. Kohyama: J. Electro. Microsco. 52 (2003) 21.