Abstract
By employing ab-initio total-energy and electronic-structure calculations based on the density-functional theory, we studied the effects of surface strain εs on the adsorption properties of a Au adatom on defective MgO(001) surfaces with surface oxygen vacancies (Fs centers). The formation energy of the Fs center on MgO(001) varied very slightly in the region of εs from −6% to −4% and monotonically decreased with the increase in εs, from −4% to +6%. As εs increased, the adsorption energy (\(E_{ads}^{{F_S}}\)) of Au on the εs center of strained MgO(001) monotonically decreased and, in particular, showed a much larger decrease in \(E_{ads}^{{F_S}}\) for a tensile surface strain of εs > +4%. The surface strain dependence on the physical properties, such as the charge states, the spatial charge rearrangement, for Au on the Fs center of strained MgO(001) surfaces was also analyzed. These results provide important physical information on the effects of surface strain on the adsorption of Au on MgO(001) surfaces with Fs centers.
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References
G. C. Bond and D. T. Thompson, Gold Bull. 33, 41 (2000).
M. Haruta, N. Yamada, T. Kobayashi and S. Iijima, J. Catal. 115, 301 (1989).
J. Jeon, A. Soon, J. N. Yeo, J. Park, S. Hong, K. Cho and B. D. Yu, J. Phys. Soc. Jpn. 81, 054601 (2012).
J. Jeon, A. Soon, J. Park, S. Hong, K. Cho and B. D. Yu, J. Phys. Soc. Jpn. 82, 034603 (2013).
T. Urano and T. Kanaji, J. Phys. Soc. Jpn. 57, 3403 (1988).
S. Yuasa, J. Phys. Soc. Jpn. 77, 031001 (2008).
B. D. Yu and J. S. Kim, Phys. Rev. B 73, 125408 (2006).
J. N. Yeo, G. M. Jee, B. D. Yu and B. C. Choi, J. Korean Phys. Soc. 52, 1938 (2008).
J. Park and B. D. Yu, Phys. Rev. B 83, 144431 (2011).
M. Haruta, Catal. Today 36, 153 (1997).
M. Valden, X. Lai and D. W. Goodman, Science 281, 1647 (1998).
M. S. Chen and D. W. Goodman, Science 306, 252 (2004).
B. Yoon, H. Häkkinen, U. Landman, A. S. Wörz, J. M. Antonietti, S. Abbet, K. Judai and U. Heiz, Science 307, 403 (2005).
J. Park, B. D. Yu and H. Kim, Phys. Rev. B 79, 233407 (2009).
G. Pacchioni, L. Giordano and M. Baistrocchi, Phys. Rev. Lett. 94, 226104 (2005).
J. Park and B. D. Yu, J. Phys. Soc. Jpn. 79, 074718 (2010).
A. V. Matveev, K. M. Neyman, I. V. Yudanov and N. Rösch, Surf. Sci. 426, 123 (1999).
J. Park and B. D. Yu, J. Korean Phys. Soc. 53, 1976 (2008).
J. Jeon and B. D. Yu, J. Korean Phys. Soc. 62, 79 (2013).
J. Jeon and B. D. Yu, J. Korean Phys. Soc. 64, 554 (2014).
G. Barcaro and A. Fortunelli, New J. Phys. 9, 22 (2007).
Y.-R. Jang, J. Park and B. D. Yu, J. Phys. Soc. Jpn. 79, 124703 (2010).
A. Bogicevic and D. R. Jennison, Surf. Sci. 437, L741 (1999).
A. Sanchez, S. Abbet, U. Heiz, W. D. Schneider, H. Häkkinen, R. N. Barnett and U. Landman, J. Phys. Chem. A 103, 9573 (1999).
P. Frondelius, H. Häkkinen and K. Honkala, New J. Phys. 9, 339 (2007).
J. Park, I. Park and B. D. Yu, J. Korean Phys. Soc. 54, 109 (2009).
B. D. Yu and M. Scheffler, Phys. Rev. B 56, 15569 (1997).
J. Jeon, B. D. Yu and S. Hyun, J. Korean Phys. Soc. 69, 1776 (2016).
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
R. W. G. Wyckoff, Crystal Structures, 2nd ed. (Interscience, New York, 1965).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
Z. Yang, R. Wu, Q. Zhang and D. Goodman, Phys. Rev. B 65, 155407 (2002).
B. D. Yu, Phys. Rev. B 71, 193403 (2005).
R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, New York, 1990).
G. Henkelman, A. Arnaldsson and H. Jónsson, Comput. Mater. Sci. 36, 354 (2006).
W. Tang, E. Sanville and G. Henkelman, J. Phys.: Condens. Matter 21, 084204 (2009).
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Jeon, J., Park, J. & Yu, B.D. Surface Strain Effects on the Adsorption of Au Adatoms on MgO(001) Surfaces with Surface O Vacancies. J. Korean Phys. Soc. 73, 1324–1328 (2018). https://doi.org/10.3938/jkps.73.1324
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DOI: https://doi.org/10.3938/jkps.73.1324