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Lahti, M.; Pussi, K.; Smerdon, Joe; Young, K. M.; Sharma, H. R.; McGrath, R. (2016)
Publisher: American Chemical Society
Languages: English
Types: Article
Subjects: F300
Surface ordering of pentacene molecules adsorbed on an aperiodic Cu surface has been studied with density functional theory (DFT) and scanning tunnelling microscopy as a function of coverage. Below 0.73 ML (5.3 × 1013 molecules cm−2), the adsorbate structure is row-like with the molecular axes aligned with the rows in the Cu structure. Between this coverage and 1 ML (7.3 × 1013 molecules cm−2), a structural phase with a checkerboard structure is seen. At this coverage region, the molecules are very close to each other which leads to unusual bending. At higher coverages, a further phase transition to a high-density row structure is seen for most of the film. DFT with van der Waals functionals is employed to study how the molecule-molecule and molecule-surface interactions evolve as a function of coverage.
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    • 1J. A. Smerdon, K. M. Young, M. Lowe, S. S. Hars, T. P. Yadav, D. Hesp, V. R. Dhanak, A. P. Tsai, H. R. Sharma, and R. McGrath, Nano Lett. 14, 1184-1189 (2014).
    • 2H. R. Sharma, K. Nozawa, J. A. Smerdon, P. J. Nugent, I. McLeod, V. R.
    • 3J. Ledieu, J. T. Hoeft, D. E. Reid, J. A. Smerdon, R. D. Diehl, T. A. Lograsso, A. R. Ross, and R. McGrath, Phys. Rev. Lett. 92, 135507 (2004).
    • 4K. Pussi, M. Gierer, and R. D. Diehl, J. Phys.: Condens. Matter 21, 474213 (2009).
    • 5G. Bavdek, A. Cossaro, D. Cvetko, C. Africh, C. Blasetti, F. Esch, A.
    • Morgante, and L. Floreano, Langmuir 24, 767-772 (2008).
    • 6A. Baby, G. Fratesi, S. R. Vaidya, L. L. Patera, C. Africh, L. Floreano, and G. P. Brivio, J. Phys. Chem. C 119, 3624-3633 (2015).
    • 7P. Schroeder, C. France, J. Park, and B. Parkinson, J. Appl. Phys. 91, 3010-3014 (2002).
    • 8A. Ferretti, C. Baldacchini, A. Calzolari, R. Di Felice, A. Ruini, E. Molinari, and M. G. Betti, Phys. Rev. Lett. 99, 046802 (2007).
    • 9X.-Q. Shi, Y. Li, M. A. Van Hove, and R.-Q. Zhang, J. Phys. Chem. C 116, 23603 (2012).
    • 10K. Müller, A. Kara, T. K. Kim, R. Bertschinger, A. Scheybal, J. Osterwalder, and T. A. Jung, Phys. Rev. B 79, 245421 (2009).
    • 11J. Lagoute, K. Kanisawa, and S. Fölsch, Phys. Rev. B 70, 245415 (2004).
    • 12N. Koch, A. Gerlach, S. Duhm, H. Glowatzki, G. Heimel, A. Vollmer, Y.
    • Chem. Soc. 130, 7300 (2008).
    • 13V. Ignatescu, J.-C. M. Hsu, A. C. Mayer, J. M. Blakely, and G. G. Malliaras, Appl. Phys. Lett. 89(25), 253116 (2006).
    • 14C. Baldacchini, M. G. Betti, V. Corradini, and C. Mariani, Surf. Sci. 566, 613-617 (2004).
    • 15L. Gavioli, M. Fanetti, D. Pasca, M. Padovani, M. Sancrotti, and M. G. Betti, Surf. Sci. 566, 624-627 (2004).
    • 16K. M. Young, J. A. Smerdon, H. R. Sharma, M. Lahti, K. Pussi, and R.
    • McGrath, Phys. Rev. B 87, 085407 (2013).
    • 17I. R. Fisher, M. J. Kramer, T. A. Wiener, Z. Islam, A. R. Ross, T. A. Lograsso, A. Kracher, A. I. Goldman, and P. C. Canfield, Philos. Mag. B 79(10), 1673-1684 (1999).
    • 18G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
    • 19G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
    • 20G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
    • 21G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
    • 22G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
    • 23P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
    • 24J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
    • 25H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
    • 26J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
    • 27H. Yildirim, T. Greber, and A. Kara, J. Phys. Chem. C 117, 20572 (2013).
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