Ab initio investigation of hydrogen bonding and network structure in a supercooled model of water

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 2, 2011, Pages

  Liang, Lei ^a   Rulis, Paul ^a   Ouyang, Lizhi ^b   Ching, W Y ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79551578226     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.024201     Document Type: Article

References (37)

1. G. A. Lyakhov and D. M. Mazo, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2002-00474-0 57, 396 (2002).
2. P. Wernet, Science SCIEAS 0036-8075 10.1126/science.1096205 304, 995 (2004).
3. A. K. Soper, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/45/012 17, S3273 (2005).
4. M. Leetmaa, K. T. Wikfeldt, M. P. Ljungberg, M. Odelius, J. Swenson, A. Nilsson, and L. G. M. Pettersson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2968550 129, 084502 (2008).
5. M. Odelius, M. Cavalleri, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.024205 73, 024205 (2006).
6. J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.1102560 306, 851 (2004).
7. T. Tokushima, Y. Harada, O. Takahashi, Y. Senba, H. Ohashi, L. G. M. Pettersson, A. Nilsson, and S. Shin, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2008.04.077 460, 387 (2008).
8. A. K. Soper, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(00)00179-8 258, 121 (2000).
9. P. T. Kiss and A. Baranyai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3266838 131, 204310 (2009).
10. G. Brancato, N. Rega, and V. Barone, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.107401 100, 107401 (2008).
11. J. M. Sorenson, G. Hura, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319615 113, 9149 (2000).
12. S. Yoo, X. C. Zeng, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3153871 130, 221102 (2009).
13. L. Martínez, R. Andrade, E. G. Birgin, and J. M. Martínez, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.21224 30, 2157 (2009).
14. J. M. Soler, E. Artacho, J. D. Gale, A. J. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
15. G. Kresse and J. Hafner, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
16. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
17. A. K. Soper and C. J. Benmore, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.065502 101, 065502 (2008).
18. E. Schwegler, G. Galli, and F. Gygi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.2429 84, 2429 (2000).
19. W. Y. Ching, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916. 1990.tb06430.x 73, 3135 (1990).
20. T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching, and I. Tanaka, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.76.195125 76, 195125 (2007).
21. P. Rulis, H. Yao, L. Ouyang, and W. Y. Ching, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.76.245410 76, 245410 (2007).
22. T. Mizoguchi, T. Sasaki, S. Tanaka, K. Matsunaga, T. Yamamoto, M. Kohyama, and Y. Ikuhara, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74. 235408 74, 235408 (2006).
23. P. Rulis, W. Y. Ching, and M. Kohyama, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2004.03.003 52, 3009 (2004).
24. K. Tatsumi, T. Mizoguchi, S. Yoshioka, T. Yamamoto, T. Suga, T. Sekine, and I. Tanaka, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.71.033202 71, 033202 (2005).
25. T. Mizoguchi, J. P. Buban, K. Matsunaga, T. Yamamoto, and Y. Ikuhara, Ultramicroscopy ULTRD6 0304-3991 10.1016/j.ultramic.2005.06.006 106, 92 (2006).
26. W. Y. Ching and P. Rulis, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/10/104202 21, 104202 (2009).
27. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740588 23, 1833 (1955).
28. V. Garbuio, M. Cascella, L. Reining, R. Del Sole, and O. Pulci, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.137402 97, 137402 (2006).
29. A. Nilsson, H. Ogasawara, M. Cavalleri, D. Nordlund, M. Nyberg, P. Wernet, and L. G. M. Pettersson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1879752 122, 154505 (2005).
30. D. Nordlund, M. Odelius, H. Bluhm, H. Ogasawara, L. G. M. Pettersson, and A. Nilsson, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2008.04.096 460, 86 (2008).
31. A. Rahman and F. H. Stillinger, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00805a003 95, 7943 (1973).
32. R. Kumar, J. R. Schmidt, and J. L. Skinner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2742385 126, 204107 (2007).
33. A. D. Hammerich and V. Buch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2889949 128, 111101 (2008).
34. M. V. Fernández-Serra and E. Artacho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.016404 96, 016404 (2006).
35. S.-D. Mo and W. Y. Ching, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.62.7901 62, 7901 (2000).
36. S. Myneni, Y. Luo, L. Å. Näslund, M. Cavalleri, and L. Ojamäe, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/8/ 106 14, L213 (2002).
37. D. Nordlund, H. Ogasawara, K. J. Andersson, M. Tatarkhanov, M. Salmerón, L. G. M. Pettersson, and A. Nilsson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.233404 80, 233404 (2009).