Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 7, 2010, Pages

  Sun, Y Y ^a   Lee, Kyuho ^a   Wang, Lu ^a,b   Kim, Yong Hyun ^c   Chen, Wei ^d   Chen, Zhongfang ^d   Zhang, S B ^a  

^a Rensselaer Polytechnic Institute   (United States)

^b DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^c Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^d UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957360515     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.073401     Document Type: Article

References (41)

1. A. Dal Corso, A. Pasquarello, A. Baldereschi, and R. Car, Phys. Rev. B 53, 1180 (1996). 10.1103/PhysRevB.53.1180
2. P. H. T. Philipsen and E. J. Baerends, Phys. Rev. B 54, 5326 (1996). 10.1103/PhysRevB.54.5326
3. T. Heine, L. Zhechkov, and G. Seifert, Phys. Chem. Chem. Phys. 6, 980 (2004). 10.1039/b316209e
4. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989). 10.1103/RevModPhys.61.689
5. Y. Y. Sun, J. Chem. Phys. 129, 154102 (2008). 10.1063/1.2992078
6. G. J. Kubas, Chem. Rev. 107, 4152 (2007). 10.1021/cr050197j
7. J. A. Frey, J. Phys. Chem. B 111, 3534 (2007). 10.1021/jp0683162
8. R. Custelcean and J. E. Jackson, Chem. Rev. 101, 1963 (2001). 10.1021/cr000021b
9. Note that the dihydrogen bond in Ref. should not to be confused with the binding of dihydrogen to metal centers discussed in this work.
10. Y. Zhao, Y. H. Kim, A. C. Dillon, M. J. Heben, and S. B. Zhang, Phys. Rev. Lett. 94, 155504 (2005). 10.1103/PhysRevLett.94.155504
11. T. Yildirim and S. Ciraci, Phys. Rev. Lett. 94, 175501 (2005). 10.1103/PhysRevLett.94.175501
12. H. Lee, W. I. Choi, and J. Ihm, Phys. Rev. Lett. 97, 056104 (2006). 10.1103/PhysRevLett.97.056104
13. E. Durgun, S. Ciraci, W. Zhou, and T. Yildirim, Phys. Rev. Lett. 97, 226102 (2006). 10.1103/PhysRevLett.97.226102
14. M. Yoon, S. Yang, C. Hicke, E. Wang, D. Geohegan, and Z. Zhang, Phys. Rev. Lett. 100, 206806 (2008). 10.1103/PhysRevLett.100.206806
15. Y.-H. Kim, Y. Y. Sun, and S. B. Zhang, Phys. Rev. B 79, 115424 (2009). 10.1103/PhysRevB.79.115424
16. Y. Y. Sun, Appl. Phys. Lett. 95, 033109 (2009). 10.1063/1.3182796
17. Q. Sun, J. Am. Chem. Soc. 128, 9741 (2006). 10.1021/ja058330c
18. S. S. Han and W. A. Goddard, J. Am. Chem. Soc. 129, 8422 (2007). 10.1021/ja072599+
19. J. Cha, S. Lim, C. H. Choi, M. H. Cha, and N. Park, Phys. Rev. Lett. 103, 216102 (2009). 10.1103/PhysRevLett.103.216102
20. Y. Okamoto, J. Phys. Chem. C 112, 17721 (2008). 10.1021/jp803766z
21. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, Mineola, NY, 1996).
22. R. J. Bartlett and M. Musail, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291
23. Q. Sun, J. Am. Chem. Soc. 127, 14582 (2005). 10.1021/ja0550125
24. A. Halkier, Chem. Phys. Lett. 286, 243 (1998). 10.1016/S0009-2614(98) 00111-0
25. A. Halkier, Chem. Phys. Lett. 302, 437 (1999). 10.1016/S0009-2614(99) 00179-7
26. P. Jurečka, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
27. H.-J. Werner, MOLPRO, Version 2006. 1, a package of ab initio programs.
28. M. J. Frisch, GAUSSIAN03, Revision E. 01 (Gaussian, Wallingford, CT, 2004).
29. J. F. Stanton, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package.
30. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
31. J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschrig, (Akademie Verlag, Berlin, 1991), p. 11.
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
33. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
34. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
35. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
36. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
37. H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998). 10.1063/1.476438
38. X. Xu and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 101, 2673 (2004). 10.1073/pnas.0308730100
39. Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006). 10.1021/ct0502763
40. J. Koput and K. A. Peterson, J. Phys. Chem. A 106, 9595 (2002). 10.1021/jp026283u
41. http://tyr0.chem.wsu.edu/~kipeters/basis.html