Controlling the charge state of single Mo dopants in a CaO film

Physical Review B - Condensed Matter and Materials Physics

Volumn 88, Issue 20, 2013, Pages

  Cui, Yi ^a   Nilius, Niklas ^a,b   Freund, Hans Joachim ^a   Prada, Stefano ^c   Giordano, Livia ^c   Pacchioni, Gianfranco ^c  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF OLDENBURG   (Germany)

^c UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84890529292     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.205421     Document Type: Article

References (29)

1. B. I. Shklovskii and A. L. Efros, Electronic Properties of Doped Semiconductors (Springer, Berlin, Germany, 1984).
2. S. Wendt, Science SCIEAS 0036-8075 10.1126/science.1159846 320, 1755 (2008). (Pubitemid 351931286)
3. H. Y. Kim, H. M. Lee, R. G. S. Pala, V. Shapovalov, and H. Metiu, J. Phys. Chem. C 10.1021/jp802296g 112, 12398 (2008);
4. V. Shapovalov and H. Metiu, J. Catal. JCTLA5 0021-9517 10.1016/j.jcat.2006.10.009 245, 205 (2007). (Pubitemid 44750961)
5. F. Stavale, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja304497n 134, 11380 (2012).
6. S. Prada, L. Giordano, and G. Pacchioni, J. Phys. Chem. C 10.1021/jp401983m 117, 9943 (2013).
7. X. Shao, S. Prada, L. Giordano, G. Pacchioni, N. Nilius, and H.-J. Freund, Angew. Chem. Int. Ed. 10.1002/anie.201105355 50, 11525 (2011).
8. Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, and H.-J. Freund, Angew. Chem. Int. Ed. 10.1002/ange.201305119 125, 11595 (2013).
9. X. Y. Sun, B. Li, and H. Metiu, J. Phys. Chem. C 10.1021/jp4002803 117, 7114 (2013).
10. C. G. Van de Walle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.1012 85, 1012 (2000).
11. M. Nolan and G. W. Watson, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.04.046 586, 25 (2005). (Pubitemid 40822754)
12. G. Pacchioni, J. Phys. Condens. Matter 10.1088/0953-8984/16/26/024 16, S2497 (2004).
13. J. Robertson and S. J. Clark, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.075205 83, 075205 (2011).
14. A. Fujishima, X. Zhang, and D. A. Tryk, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/j.surfrep.2008.10.001 63, 515 (2008);
15. T. Umebayashi, T. Yamaki, H. Itoh, and K. Asai, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1493647 81, 454 (2002).
16. P. Myrach, ChemCatChem 10.1002/cctc.201000083 2, 854 (2010).
17. M. Batzill, K. Katsiev, D. J. Gaspar, and U. Diebold, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.235401 66, 235401 (2002).
18. A. Sasahara and M. Tomitori, J. Phys. Chem. C 10.1021/jp4057576 117, 17680 (2013).
19. H. Zheng, A. Weismann, and R. Berndt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.076801 108, 076801 (2012);
20. H. Zheng, A. Weismann, and R. Berndt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.110.226101 110, 226101 (2013).
21. X. Shao, P. Myrach, N. Nilius, and H.-J. Freund, J. Phys. Chem. C 10.1021/jp201852x 115, 8784 (2011).
22. K. Teichmann, M. Wenderoth, S. Loth, R. G. Ulbrich, J. K. Garleff, A. P. Wijnheijmer, and P. M. Koenraad, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.076103 101, 076103 (2008).
23. G. V. Nazin, X. H. Qiu, and W. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.166103 95, 166103 (2005). (Pubitemid 41777449)
24. R. M. Feenstra, Y. Dong, M. P. Semtsiv, and W. T. Masselink, Nanotechnology NNOTER 0957-4484 10.1088/0957-4484/18/4/044015 18, 044015 (2007). (Pubitemid 46212086)
25. S. W. Wu, G. V. Nazin, X. Chen, X. H. Qiu, and W. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.236802 93, 236802 (2004). (Pubitemid 40072749)
26. In the calculations, bulk Mo ions are placed in a 2×2×2 CaO supercell, while near-surface dopants are modeled with a 3×3 surface cell of a five-layer slab. For reciprocal space sampling, 3×3×3 and 3×3×1 Monkhorst-Pack meshes are used, respectively.
27. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
28. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993);
29. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).