Molecular hydrogen confined within nanoporous framework materials: Comparison of density functional and classical force-field descriptions

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 15, 2005, Pages

  Van Den Berg, A W C ^a   Bromley, S T ^b   Wojdel, J C ^a   Jansen, J C ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 29644432356     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.155428     Document Type: Article

References (54)

1. T. A. Bruce, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.5.4170 5, 4170 (1972).
2. M. Zoppi and M. Neumann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.10242 43, 10242 (1991).
3. M. Zoppi and M. Neumann, Physica B PHYBE3 0921-4526 180&181 (Pt. B), 825 (1992).
4. U. Buck, F. Huisken, A. Kohlhase, D. Otten, and J. Schaefer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.445336 78, 4439 (1983).
5. M. J. Norman, R. O. Watts, and U. Buck, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448077 81, 3500 (1984).
6. G. A. Gallup, Mol. Phys. MOPHAM 0026-8976 33, 943 (1977).
7. F. H. Ree and C. F. Bender, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438349 71, 5362 (1977).
8. J. Schaefer and W. Meyer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.437196 70, 344 (1979).
9. P. G. Burton and U. E. Senf, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.442963 76, 6073 (1982);
10. P. G. Burton and U. E. Senf, J. Chem. Phys. JCPSA6 0021-9606 97, 526 (1983).
11. I. F. Silvera and V. V. Goldman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.437103 69, 4209 (1978).
12. M. A. McMahon and K. B. Whaley, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(94)00041-7 182, 119 (1994).
13. M. A. McMahon, R. N. Barnett, and K. B. Whaley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465550 99, 8816 (1993).
14. A. W. C. van den Berg, S. T. Bromley, E. Flikkema, J. Wojdel, Th. Maschmeyer, and J. C. Jansen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1737368 120, 10285 (2004).
15. A. W. C. van den Berg, S. T. Bromley, N. Ramsahye, and Th. Maschmeyer, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp037150r 108, 5088 (2004).
16. Y. Xia, M. Zhao, Y. Ma, X. Liu, M. Ying, and L. Mei, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.115117 67, 115117 (2003).
17. Q. Sun, Q. Wang, and P. Jena, Nano Lett. NALEFD 1530-6984 10.1021/nl050385p 5, 1273 (2005).
18. J. Soullard, R. Santamaria, and S. A. Cruz, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.04.104 391, 187 (2004).
19. S. M. Lee and Y. H. Lee, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126503 76, 2877 (2000).
20. S. M. Lee, K. H. An, Y. H. Lee, G. Seifert, and T. Frauenheim, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja003751+ 123, 5059 (2001).
21. Y. Xia, M. Zhao, F. Li, B. Huang, Z. Tan, X. Liu, Y. Ji, and L. Mei, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp049370q 108, 4711 (2004).
22. S. P. Chan, M. Ji, X. G. Gong, and Z. F. Liu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.092101 69, 092101 (2004).
23. H. Nagara, K. Nagao, and T. Takezawa, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/49/009 10, 11191 (1998).
24. S. Scandolo, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.0038012100 100, 3051 (2003).
25. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, England, 1992).
26. M. J. Sanders, M. Leslie, and C. R. A. Catlow, J. Chem. Soc., Chem. Commun. JCCCAT 0022-4936 19, 1271 (1984).
27. N. J. Henson, A. K. Cheetham, and J. Gale, Chem. Mater. CMATEX 0897-4756 10.1021/cm00046a015 6, 1647 (1994).
28. R. Grau-Crespo, E. Acuay, and A. R. Ruiz-Salvador, Chem. Commun. (Cambridge) CHCOFS 1359-7345 21, 2544 (2002).
29. M. A. Camblor and M.-J. Diaz-Cabanas, Chem. Mater. CMATEX 0897-4756 10.1021/cm991057r 11, 2878 (1999).
30. G. D. Price, I. G. Wood, and D. E. Akporiaye, in Modelling of Structure and Reactivity in Zeolites, edited by, C. R. A. Catlow, (Academic Press, San Diego, 1992), p. 38.
31. D. W. Lewis and G. Sastre, Chem. Commun. (Cambridge) CHCOFS 1359-7345 4, 349 (1999).
32. R. Astala, S. M. Auerbach, and P. A. Monson, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0493733 108, 9208 (2004).
33. A. W. C. van den Berg, S. T. Bromley, and J. C. Jansen, Microporous Mesoporous Mater. MIMMFJ 1387-1811 78, 63 (2005).
34. K. Watanabe, N. Austin, and M. R. Stapleton, Mol. Simul. MOSIEA 0892-7022 15, 197 (1995).
35. J. D. Gale, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 10.1039/a606455h 93, 629 (1997).
36. D. I. Kopelevich and H.-C. Chang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1414373 115, 9519 (2001).
37. CPMD, Copyright IBM Corp. 1990-2004, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
38. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13. 5188 13, 5188 (1976).
39. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
40. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.1703 54, 1703 (1996).
41. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
42. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, R7892 (1990).
43. http://www.physics.rutgers.edu/~dhv/uspp/
44. X. Xu and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.0308730100 101, 2673 (2004).
45. S. Tsuzuki and H. P. Lüthi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1344891 114, 3949 (2001).
46. M. Petersen, S. Wilke, P. Ruggerone, B. Kohler, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.995 76, 995 (1996).
47. M. B. Nardelli, Solid State Commun. SSCOA4 0038-1098 10.1016/0038- 1098(95)00649-4 97, 215 (1996).
48. J. S. Arellano, L. M. Molina, A. Rubio, M. J. Lopez, and J. A. Alonso, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1488595 117, 2281 (2002).
49. Y. Okamoto and Y. Miyamoto, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp003435h 105, 3470 (2001).
50. M. I. Trioni, S. Marcotulio, G. Santoro, V. Bortolani, G. Palumbo, and G. P. Brivio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.11043 58, 11043 (1998).
51. A. E. Betancourt and D. M. Bird, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/31/309 12, 7077 (2000).
52. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1412004 115, 8748 (2001).
53. H. K. Mao, A. P. Jephcoat, R. J. Hemley, L. W. Finger, C. S. Zha, R. M. Hazen, and D. E. Cox, Science SCIEAS 0036-8075 239, 1131 (1988).
54. R. M. Hazen, H. K. Mao, L. W. Finger, and R. J. Hemley, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.3944 36, 3944 (1987).