Van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice Ih

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 4, 2011, Pages

  Kolb, Brian ^a   Thonhauser, T ^a  

^a WAKE FOREST UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961241517     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.045116     Document Type: Article

References (50)

1. B. Guillot, J. Mol. Liq. JMLIDT 0167-7322 10.1016/S0167-7322(02)00094-6 101, 219 (2002).
2. J. L. F. Abascal, E. Sanz, and C. Vega, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b812832d 11, 556 (2009).
3. E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1759617 121, 1165 (2004).
4. S. S. Xantheas and T. H. Dunning Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465599 99, 8774 (1993).
5. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1423941 116, 1493 (2002). (Pubitemid 34130007)
6. J. K. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.275.5301.814 275, 814 (1997). (Pubitemid 27074878)
7. R. M. Shields, B. Temelso, K. A. Archer, T. E. Morrell, and G. C. Shields, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp104865w 114, 11725 (2010).
8. M. Head-Gordon and E. Artacho, Phys. Today PHTOAD 0031-9228 10.1063/1.2911179 61, 58 (2008).
9. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1782074 121, 5400 (2004).
10. M. V. Fernández-Serra and E. Artacho, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1813431 121, 11136 (2004). (Pubitemid 40020652)
11. H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2354158 125, 154507 (2006). (Pubitemid 44601814)
12. M. Guidon, F. Schiffmann, J. Hutter, and J. VandeVondele, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2931945 128, 214104 (2008).
13. P. H.-L. Sit and N. Marzari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1908913 122, 204510 (2005). (Pubitemid 40858511)
14. A. J. Misquitta and K. Szalewicz, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)00533-X 357, 301 (2002).
15. H. L. Williams and C. F. Chabalowski, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp003883p 105, 646 (2001). (Pubitemid 32159674)
16. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20078 25, 1463 (2004).
17. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20495 27, 1787 (2006). (Pubitemid 44672561)
18. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100096a001 98, 11623 (1994).
19. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp048147q 108, 6908 (2004).
20. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004).
21. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.125112 76, 125112 (2007).
22. D. C. Langreth, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/8/084203 21, 084203 (2009).
23. V. R. Cooper, T. Thonhauser, A. Puzder, E. Schröder, B. I. Lundqvist, and D. C. Langreth, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0761941 130, 1304 (2008). (Pubitemid 351171009)
24. V. R. Cooper, T. Thonhauser, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2924133 128, 204102 (2008). (Pubitemid 351770612)
25. T. Thonhauser, A. Puzder, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189230 124, 164106 (2006).
26. J. Hooper, V. R. Cooper, T. Thonhauser, N. A. Romero, F. Zerilli, and D. C. Langreth, Chem. Phys. Chem. 1439-4235 10.1002/cphc.200700715 9, 891 (2008).
27. S. Li, V. R. Cooper, T. Thonhauser, B. I. Lundqvist, and D. C. Langreth, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp905765c 113, 11166 (2009).
28. A. Bil, B. Kolb, R. Atkinson, D. G. Pettifor, T. Thonhauser, and A. N. Kolmogorov, Phys. Rev. B 1098-0121 10.1103/PhysRevB.83.224103 83, 224103 (2011).
29. I. Hamada, J. Chem. Phys. PRBMDO 0021-9606 10.1063/1.3507916 133, 214503 (2010).
30. I. Hamada, K. Lee, and Y. Morikawa, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.115452 81, 115452 (2010).
31. J. Klimes, D. R. Bowler, and A. Michaelides, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/2/022201 22, 022201 (2010).
32. A. K. Kelkkanen, B. I. Lundqvist, and J. K. Nørskov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3193462 131, 046102 (2009).
33. J. Wang, G. Román-Pérez, J. M. Soler, E. Artacho, and M.-V. Fernández-Serra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3521268 134, 024516 (2011).
34. S. Li, V. R. Cooper, T. Thonhauser, A. Puzder, and D. C. Langreth, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp801693p 112, 9031 (2008).
35. P. Giannozzi, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
36. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
38. Y. Zhang and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.890 80, 890 (1998).
39. M. J. Frisch, "Gaussian 03 Revision d.02" (Gaussian, Inc., Wallingford CT, 2004).
40. B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2790009 127, 184104 (2007). (Pubitemid 350115909)
41. h.
42. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999), p. 390.
43. K. Liu, J. D. Cruzan, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.271.5251.929 271, 929 (1996).
44. U. Bergmann, A. Di Cicco, P. Wernet, E. Principi, P. Glatzel, and A. Nilsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2784123 127, 174504 (2007). (Pubitemid 350080954)
45. J. K. Gregory, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97) 01228-1 282, 147 (1998).
46. J. Ceponkus, P. Uvdal, and B. Nelander, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3009620 129, 194306 (2008).
47. B. Tremblay, B. Madebène, M. E. Alikhani, and J. P. Perchard, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2010.09.010 378, 27 (2010).
48. C. Zhang, D. Donadio, F. Gygi, and G. Galli, J. Chem. Theory Comput. CMPHC2 1549-9618 10.1021/ct2000952 7, 1443 (2011).
49. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.096102 103, 096102 (2009).
50. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.081101 82, 081101 (R) (2010).