Atomistic simulations of the ZnO(12̄10)/water interface: A comparison between first-principles, tight-binding, and empirical methods

Journal of Chemical Theory and Computation

Volumn 8, Issue 11, 2012, Pages 4517-4526

  Große Holthaus, Svea ^a   Köppen, Susan ^a   Frauenheim, Thomas ^a   Colombi Ciacchi, Lucio ^a,b  

^a UNIVERSITY OF BREMEN   (Germany)

^b FRAUNHOFER INSTITUTE FOR MANUFACTURING TECHNOLOGY AND ADVANCED MATERIALS IFAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869053715     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct3007106     Document Type: Article

References (41)

1. Gupta, S. K.; Joshi, A.; Kaur, M. J. Chem. Sci. 2010, 122, 57-62
2. Baxter, J. B.; Aydil, E. S. Appl. Phys. Lett. 2005, 86, 1-3
3. Yadav, B.; Srivastava, R.; Dwivedi, C.; Pramanik, P. Sens. Actuators, B 2008, 131, 216-222
4. Jung, H.; Choi, H. Appl. Catal., B 2006, 66, 288-294
5. Vayssieres, L. Adv. Mater. 2003, 15, 464-466
6. Yi, G.-C.; Wang, C.; Park, W. I. Semicond. Sci. Technol. 2005, 20, S22-S34
7. Tani, T.; Mädler, L.; Pratsinis, S. E. J. Nanopart. Res. 2002, 4, 337-343
8. Hoppe, R. Naturwissenschaften 1967, 54, 587-588
9. Scarano, D.; Spoto, G.; Bordiga, S.; Zecchina, A.; Lamberti, C. Surf. Sci. 1992, 276, 281-298
10. Zhang, P.; Xu, F.; Navrotsky, A.; Lee, J. S.; Kim, S.; Liu, J. Chem. Mater. 2007, 19, 5687-5693
11. Meyer, B.; Marx, D. Phys. Rev. B 2003, 67, 01-11
12. Moreira, N. H.; Dolgonos, G.; Aradi, B.; da Rosa, A. L.; Frauenheim, T. J. Chem. Theory Comput. 2009, 5, 605-614
13. Raymand, D.; van Duin, A. C.; Baudin, M.; Hermansson, K. Surf. Sci. 2008, 602, 1020-1031
14. Raymand, D.; van Duin, A. C.; Spångberg, D.; Goddard, W. A.; Hermansson, K. Surf. Sci. 2010, 604, 741-752
15. Meyer, B.; Marx, D.; Dulub, O.; Diebold, U.; Kunat, M.; Langenberg, D.; Wöll, C. Angew. Chem., Int. Ed. 2004, 43, 6641-6645
16. Meyer, B.; Rabaa, H.; Marx, D. Phys. Chem. Chem. Phys. 2006, 8, 1513-1520
17. Raymand, D.; van Duin, A. C.; Goddard, W. A.; Hermansson, K.; Spångberg, D. J. Phys. Chem. C 2011, 115, 8573-8579
18. Cooke, D. J.; Marmier, A.; Parker, S. C. J. Phys. Chem. B 2006, 110, 7985-7991
19. Calzolari, A.; Catellani, A. J. Phys. Chem. C 2009, 113, 2896-2902
20. Xia, T.; Kovochich, M.; Liong, M.; Mädler, L.; Gilbert, B.; Shi, H.; Yeh, J. I.; Zink, J. I.; Nel, A. E. ACS Nano 2008, 2, 2121-2134
21. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260-7268
22. We used the pseudopotentials 030-Zn0gpbe-bm.uspp, 008-O-gpbe-bm.uspp, and 001-H-gpbe-bm.uspp from http://www.physics.rutgers.edu/dhv/uspp/ (accessed October 8, 2012).
23. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Corso, A. D.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R. J. Phys.: Condens. Matter 2009, 21, 1-19
24. CPMD. Copyright IBM Corp. 1990-2004, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001.
25. Köppen, S.; Bronkalla, O.; Langel, W. J. Phys. Chem. C 2008, 112, 13600-13606
26. Aradi, B.; Hourahine, B.; Frauenheim, T. J. Phys. Chem. A 2007, 111, 5678-5684
27. Plimpton, S. J. Comput. Phys. 1995, 117, 1-19
28. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157-1204
29. Lide, D. R. Handbook of Chemistry and Physics; CRC: New York, 2009; pp 5(57)-5(58).
30. Jorgensen, W. L.; Madura, J. D. J. Am. Chem. Soc. 1983, 105, 1407-1413
31. Horinek, D.; Serr, A.; Geisler, M.; Pirzer, T.; Slotta, U.; Lud, S. Q.; Garrido, J. A.; Scheibel, T.; Hugel, T.; Netz, R. R. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 2842-2847
32. Cole, M. A.; Voelcker, N. H.; Thissen, H.; Griesser, H. J. Biomaterials 2009, 30, 1827-1850
33. Monti, S.; Walsh, T. R. J. Phys. Chem. C 2011, 115, 24238-24246
34. Köppen, S.; Langel, W. Surf. Sci. 2006, 600, 2040-2050
35. Köppen, S.; Langel, W. Langmuir 2010, 26, 15248-15256
36. Schneider, J.; Colombi Ciacchi, L. J. Am. Chem. Soc. 2012, 134, 2407-2413
37. Liu, L.-M.; Zhang, C.; Thornton, G.; Michaelides, A. Phys. Rev. B 2010, 82 (161415) 1-4
38. Gaus, M.; Cui, Q.; Elstner, M. J. Chem. Theory Comput. 2011, 7, 931-948
39. Barnard, A. S.; Zapol, P. Phys. Rev. B 2004, 70, 1-13
40. Diebold, U. Surf. Sci. Rep. 2003, 48, 53-229
41. Skelton, A. A.; Liang, T.; Walsh, T. R. ACS Appl. Mater. Interfaces 2009, 1, 1482-1491