A reactive force field (ReaxFF) for zinc oxide

Surface Science

Volumn 602, Issue 5, 2008, Pages 1020-1031

  Raymand, David ^a   van Duin, Adri C T ^b   Baudin, Micael ^a   Hermansson, Kersti ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Construction and use of effective interatomic interactions; Density functional calculations; Molecular dynamics; Surface energy; Surface relaxation and reconstruction; Zinc oxide

Indexed keywords

CATALYSTS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; QUANTUM THEORY; REACTION KINETICS; SURFACE RECONSTRUCTION; SURFACE RELAXATION;

INTERATOMIC INTERACTIONS; SURFACE GROWTH;

ZINC OXIDE;

EID: 39749190130     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.12.023     Document Type: Article

References (49)

1. Tian Z.R., Voigt J.A., Liu J., McKenzie B., McDermott M.J., Rodriguez M.A., Konishi H., and Xu H. Nat. Mater. 2 (2003) 821
2. Somorjai G.A. Introduction to Surface Chemistry and Catalysis (1994), John Wiley & Sons, Inc., New York, USA
3. Persson P., and Ojamäe L. Chem. Phys. Lett. 321 3-4 (2000) 302
4. Özgür U., Alivov Y.I., Liu C., Teke M.A.R.A., Dogan S., Avrutin V., Cho S.J., and Morkoc H. J. Appl. Phys. 98 (2005) 041301
5. Catti M., Noel Y., and Dovesi R. J. Phys. Chem. Solids 64 (2003) 2183
6. Serrano J., Romero A., Lauck F., Cardona M., and Rubio A. Phys. Rev. B 69 (2004) 094306
7. Yu Z.G., Gong H., and Wu P. J. Cryst. Growth 287 (2006) 199
8. Lee C., Yang W., and Parr R. Phys. Rev. B 37 (1988) 785
9. Becke A.D. J. Chem. Phys. 98 (1993) 5968
10. Dick B., and Overhauser A. Phys. Rev. 112 (1958) 90
11. Binks D.J., and Grimes R.W. J. Am. Ceram. Soc. 76 (1993) 2370
12. Whitmore L., Sokol A.A., and Catlow C.R.A. Surf. Sci. 498 (2001) 135
13. Sokol A.A., Bromley S.T., French S.A., Catlow C.R.A., and Sherwood P. Int. J. Quantum Chem. 99 (2004) 695
14. Kulkarni A.J., Zhou M., and Ke F.J. Nanotechnology 16 (2005) 2749
15. Kubo M., Oumi Y., Takaba H., Chatterjee A., Miyamoto A., Kawasaki M., Yoshimoto M., and Koinuma H. Phys. Rev. B 61 23 (2000) 16187
16. Erhart P., Juslin N., Goy O., Nordlund K., Müller R., and Albe K. J. Phys. Cond. Matter 18 (2006) 6585
17. van Duin A.C.T., Dasgupta S., Lorant F., and Goddard III W.A. J. Phys. Chem. A 105 (2001) 9396
18. van Duin A.C.T., Strachan A., Stewman S., Zhang Q., Xu X., and Goddard III W.A. J. Phys. Chem. A 107 (2003) 3803
19. Zhang Q., Cagin T., van Duin A.C.T., Goddard III W.A., Qi Y., and Hector G. Phys. Rev. B 69 (2004) 045423
20. Janssens G.O.A., Baekelandt B.G., Toufar H., Martier W.J., and Shoonheydt R.A. J. Phys. Chem. B 99 (1995) 3251
21. Goddard III W.A., van Duin A.C.T., Chenoweth K., Cheng M., Pudar S., Oxgaard J., Merinov B., Jang Y.H., and Persson P. Topics Catal. 38 (2006) 1
22. T. Hahn, International Tables for Crystallography Volume A: Space-group symmetry, IUCr, Chester, UK, 2002.
23. Albertsson J., Abrahams S.C., and Kvick Å. Acta Crystall. B 45 1 (1989) 34
24. Jaffe J.E., and Hess A.C. Phys. Rev. B 48 (1993) 7903
25. van Duin A.C.T., Baas J.M.A., and van de Graaf B.J. J. Chem. Soc., Faraday Trans. 90 (1994) 2881
26. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
27. Saunders V.R., Dovesi R., Roetti C., Orlando R., Zicovich-Wilson C.M., Harrison N., Doll K., Civalleri B., Bush I., Arco P.D., and Llunell M. CRYSTAL2003 User's Manual (2003)
28. P.J. Schultz, A description of the method is in. Feibelman P.J. Phys. Rev. B 35 (1987) 2626
29. Fast L., Wills J., Johansson B., and Eriksson O. J. Inst. Metals 83 (1995) 49
30. Wander A., and Harrison N. Surf. Sci. 457 (2000) 342
31. Jaffe J., and Hess A. J. Chem. Phys. 104 (1996) 3348
32. Noel Y., Zicovich-Wilson C.M., Civalleri B., D'Arco P., and Dovesi R. Phys. Rev. B 65 (2001) 014111
33. Monkhorst H., and Pack J. Phys. Rev. B 13 (1976) 5188
34. Perdew J., Burke K., and Ernzehof M. Phys. Rev. Lett. 77 (1996) 3865
35. Fuchs M., and Scheffler M. Comput. Phys. Commun. 119 (1999) 67
36. Aylward G., and Findlay T. S.I. Chemical Data (1987), John Wiley & Sons, Ltd., Milton, Australia
37. Masterton W.L., Slowinski E.J., and Stanitski C.L. Chemical Principles (1987), CBS, New York, USA
38. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
39. Clark T., Chandrasekhar J., Spitznagel G.W., and Schleyer P.v.R. J. Comp. Chem. 4 (1983) 294
40. Raghavachari K., and Trucks G.W. J. Chem. Phys. 91 (1989) 1062
41. Berendsen H.J.C., Postma J.P.M., Gunsteren W.F.V., DiNola A., and Haak J.R. J. Chem. Phys. 81 (1984) 3684
42. Schultz H., and Thiemann K.H. Solid State Commun. 32 (1979) 783
43. Kihara K., and Donnay G. Can. Miner. 23 (1985) 647
44. Desgreniers S. Phys. Rev. B 58 (1998) 14102
45. Bateman T. J. Appl. Phys. 33 (1962) 3309
46. Karzel W.P.H., Kofferlein M., Schiessl W., Steiner M., Hiller U., Kalvius G.M., Mitchell D.W., Das T.P., Blaha P., Schwarz K., and Pasternak M.P. Phys. Rev. B 58 (1998) 14102
47. Brown J. J. Inst. Metals 83 (1955) 49
48. Ledbetter H. J. Phys. Chem. Ref. Data 6 (1977) 1181
49. K. Chenoweth, A.C.T. van Duin, W.A. Goddard III, J. Phys. Chem. A. (2008), doi:10.1021/jp709896w.