Physisorption structure of water on the GaN polar surface: Force field development and molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 115, Issue 23, 2011, Pages 11684-11693

  Tan, Osbert Zheng ^a   Wu, Michael C H ^a   Chihaia, Viorel ^b   Kuo, Jer Lai ^a  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Romania)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; ADSORPTION MECHANISM; ATOMIC DENSITY; BI-LAYER; CLASSICAL FORCE FIELDS; CLASSICAL MOLECULAR DYNAMICS; DENSITY FUNCTIONAL THEORY METHODS; DIPOLE ORIENTATION; FIRST-PRINCIPLES; FORCE FIELDS; INTERACTION POTENTIALS; INTERFACIAL SYSTEMS; INTERFACIAL WATER; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; NANO-ENGINEERING; POLAR SITES; POLAR SURFACES; SEMI-CONDUCTOR SURFACES; WATER ADSORPTION; WETTING STRUCTURE;

BINDING ENERGY; DATA REDUCTION; DENSITY FUNCTIONAL THEORY; GALLIUM NITRIDE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; NANOFLUIDICS;

PHYSISORPTION;

EID: 80053488574     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp202606s     Document Type: Article

References (56)

1. Antognozzi, M.; Humphris, A. D. L.; Miles, M. J. Chem. Appl. Phys. Lett. 2001, 78(3), 300.
2. Fenter, P.; Sturchio, N. C. Prog. Surf. Sci. 2004, 77(5-8), 171.
3. Hussain, M.; Anwar, J. Chem. J. Am. Chem. Soc. 1999, 121(37), 8583.
4. Cicero, G.; Grossman, J. C.; Schwegler, E.; Gygi, F.; Galli, G. J. Am. Chem. Soc. 2008, 130(6), 1871.
5. Fukuma, T.; Ueda, Y.; Yoshioka, S.; Asakawa, H. Phys. Rev. Lett. 2010, 104(1), 016101.
6. Leng, Y. S.; Cummings, P. T. Phys. Rev. Lett. 2005, 94(2), 026101.
7. Cicero, G.; Grossman, J. C.; Catellani, A.; Galli, G. J. Am. Chem. Soc. 2005, 127(18), 6830.
8. Koparde, V. N.; Cummings, P. T. J. Chem. Phys. Chem. C 2007, 111(19), 6920.
9. Xu, D. Y.; Leng, Y. S.; Chen, Y. F.; Li, D. Y. Appl. Phys. Lett. 2009, 94(20), 201901.
10. Liu, L. M.; Krack, M.; Michaelides, A. J. Chem. Chem. Phys. 2009, 130(23), 234702.
11. Gordillo, M. C.; Marti, J. Phys. Rev. B 2008, 78(7), 075432.
12. Marti, J.; Gordillo, M. C. Phys. Rev. B 2001, 63(16), 165430.
13. Marti, J.; Nagy, G.; Gordillo, M. C.; Guardia, E. J. Chem. Chem. Phys. 2006, 124(9), 094703.
14. Marti, J.; Nagy, G.; Guardia, E.; Gordillo, M. C. J. Chem. Phys. Chem. B 2006, 110(47), 23987.
15. Argyris, D.; Tummala, N. R.; Striolo, A.; Cole, D. R. J. Chem. Phys. Chem. C 2008, 112(35), 13587.
16. Pearton, S. J.; Ren, F.; Wang, Y. L.; Chu, B. H.; Chen, K. H.; Chang, C. Y.; Lim, W.; Lin, J. S.; Norton, D. P. Prog. Mater. Sci. 2010, 55(1), 1.
17. Lee, D. S.; Lee, J. H.; Lee, Y. H.; Lee, D. D. Sens. Actuator, B: Chem. 2003, 89(3), 305.
18. Lorenz, P.; Gutt, R.; Haensel, T.; Himmerlich, M.; Schaefer, J. A.; Krischok, S. Phys. Status Solidi C 2010, 7(2), 169.
19. Stutzmann, M.; Steinhoff, G.; Eickhoff, M.; Ambacher, O.; Nebel, C. E.; Schalwig, J.; Neuberger, R.; Muller, G. Diamond Relat. Mater. 2002, 11(3-6), 886.
20. Shen, X.; Allen, P. B.; Hybertsen, M. S.; Muckerman, J. T. J. Chem. Phys. Chem. C 2009, 113(9), 3365.
21. Shen, X. A.; Small, Y. A.; Wang, J.; Allen, P. B.; Fernandez-Serra, M. V.; Hybertsen, M. S.; Muckerman, J. T. J. Chem. Phys. Chem. C 2010, 114(32), 13695.
22. Chen, P. T.; Sun, C. L.; Hayashi, M. J. Chem. Phys. Chem. C 2010, 114(42), 18228.
23. Fujii, K.; Karasawa, T. K.; Ohkawa, K. Jpn. J. Appl. Phys., Part 2 - Lett. Express Lett. 2005, 44(16-19), L543.
24. Kanemaru, H.; Nosaka, Y.; Hirako, A.; Ohkawa, K.; Kobayashi, T.; Tokunaga, E. Opt. Rev. 2010, 17(3), 352.
25. Bermudez, V. M.; Long, J. P. Surf. Sci. 2000, 450(1-2), 98.
26. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54(16), 11169.
27. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6(1), 15.
28. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47(1), 558.
29. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59(3), 1758.
30. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45(23), 13244.
31. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13(12), 5188.
32. Freeman, C. L.; Claeyssens, F.; Allan, N. L.; Harding, J. H. Phys. Rev. Lett. 2006, 96(6), 066102.
33. Xu, Y.-N.; Ching, W. Y. Phys. Rev. B 1993, 48(7), 4335.
34. Neugebauer, J.; Scheffler, M. Phys. Rev. B 1992, 46(24), 16067.
35. Krukowski, S.; Kempisty, P.; Strak, P. J. Chem. Appl. Phys. 2009, 105(11), 113701.
36. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114(25), 10024.
37. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Interactionmodels for water in relation to protein hydration. In Intermolecular Forces; Pullman, B., Ed.; D. Reidel: Amsterdam, 1981; p 331.
38. Teleman, O.; Jönsson, B.; Engström, S. Mol. Phys. 1987, 60(1), 193.
39. Gale, J. D. J. Chem. Chem. Soc., Faraday Trans 1997, 93(4), 629.
40. Aïchoune, N.; Potin, V.; Ruterana, P.; Hairie, A.; Nouet, G.; Paumier, E. Comput. Mater. Sci. 2000, 17(2-4), 380.
41. Bere, A.; Serra, A. Phys. Rev. B 2002, 65(20), 205323.
42. Gao, F.; Devanathan, R.; Oda, T.; Weber, W. J. Chem. Nucl. Instrum. Methods Phys. Res., Sect. B 2006, 250, 50.
43. Moon, W. H.; Hwang, H. J. Chem. Phys. Lett. A 2003, 315(3-4), 319.
44. Nord, J.; Albe, K.; Erhart, P.; Nordlund, K. J. Chem. Phys.: Condens. Matter 2003, 15(32), 5649.
45. Nord, J.; Nordlund, K.; Keinonen, J.; Albe, K. Nucl. Instrum. Methods Phys. Res., Sect. B 2003, 202, 93.
46. Zapol, P.; Pandey, R.; Gale, J. D. J. Chem. Phys.: Condens. Matter 1997, 9(44), 9517.
47. Harafuji, K.; Tsuchiya, T.; Kawamura, K. Phys. Status Solidi C 2003, 0(7), 2420.
48. Harafuji, K.; Tsuchiya, T.; Kawamura, K. J. Chem. Appl. Phys. 2004, 96(5), 2501.
49. Sung, M. M.; Ahn, J.; Bykov, V.; Rabalais, J. W.; Koleske, D. D.; Wickenden, A. E. Phys. Rev. B 1996, 54(20), 14652.
50. Polian, A.; Grimsditch, M.; Grzegory, I. J. Chem. Appl. Phys. 1996, 79(6), 3343.
51. Xia, H.; Xia, Q.; Ruoff, A. L. Phys. Rev. B 1993, 47(19), 12925.
52. Smith, A. R.; Feenstra, R. M.; Greve, D. W.; Shin, M. S.; Skowronski, M.; Neugebauer, J.; Northrup, J. E. J. Chem. Vac. Sci. Technol. B 1998, 16(4), 2242.
53. Smith, A. R.; Feenstra, R. M.; Greve, D. W.; Shin, M. S.; Skowronski, M.; Neugebauer, J.; Northrup, J. E. Surf. Sci. 1999, 423(1), 70.
54. Timon, V.; Brand, S.; Clark, S. J.; Gibson, M. C.; Abram, R. A. Phys. Rev. B 2005, 72(3), 035327.
55. Widmann, F.; Daudin, B.; Feuillet, G.; Pelekanos, N.; Rouviere, J. L. Appl. Phys. Lett. 1998, 73(18), 2642.
56. Yu, Z. X.; Tong, S. Y.; Xu, S. H.; Ma, S.; Wu, H. S. Surf. Rev. Lett. 2003, 10(6), 831.