Proton transfer in heterocycle crystals

Physical Review Letters

Volumn 93, Issue 2, 2004, Pages

  Iannuzzi, M ^a   Parrinello, M ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; EQUATIONS OF MOTION; FUEL CELLS; HYDROGEN BONDS; LAGRANGE MULTIPLIERS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROTONS;

HETEROCYCLE CRYSTALS; POLYMERIC UNITS; PROTON CONDUCTORS; PROTON DIFFUSION;

CRYSTALS;

EID: 4043085444     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.025901     Document Type: Article

References (17)

1. K. D. Kreuer, A. Fuchs, M. Ise, M. Spaeth, and J. Maier, Electrochim. Acta 43, 1281 (1998).
2. G. Will, Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem. 129, 211 (1969).
3. W. H. Meyer, G. Wegner, H. G. Herz, M. Ise, M. Schuster, K. D. Kreuer, and J. Maier, Solid State Ionics 145, 85 (2001).
4. M. F. H. Schuster, W. H. Meyer, M. Schuster, and K. D. Kreuer, Chem. Mater. 16, 329 (2004).
5. G. R. Goward, M. H. F. Schuster, D. Sebastiani, I. Schnell, and H.W. Spiess, J. Phys. Chem. B 106, 9322 (2002).
6. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 20, 12562 (2002).
7. M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).
8. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
9. CPMD V3.7 copyright IBM Corp. 1999-2001, copyright MPI für Festkörperforschung Stuttgart 1997-2001.
10. It is a measure of the effective movement of the H atoms from the initial configuration in a given direction.
11. CPMD runs are performed with Becke-Lee-Yang-Parr (BLYP) functional [A. D. Becke, Phys. Rev. A 38, 3098 (1988)], cutoff of 70 Ry, and Martins-Troullier pseudopotentials [N. Troullier and J. Martins, Phys. Rev. B 43, 1993 (1991)]. V(t, s) is constructed by hills with height ranging between 0.6-3.8 kcal/mol and width 0.25.
12. CPMD runs are performed with Becke-Lee-Yang-Parr (BLYP) functional [A. D. Becke, Phys. Rev. A 38, 3098 (1988)], cutoff of 70 Ry, and Martins-Troullier pseudopotentials [N. Troullier and J. Martins, Phys. Rev. B 43, 1993 (1991)]. V(t, s) is constructed by hills with height ranging between 0.6-3.8 kcal/mol and width 0.25.
13. left configuration (HB), and it is larger than 1 when two protons share the same intermolecular site (as in A and B in Fig. 2).
14. D [7].
15. D. Sebastiani and M. Parrinello, J. Phys. Chem. A 105, 1951 (2001).
16. M. Iannuzzi and M. Parrinello (to be published).
17. I. Schnell and H.W. Spiess, J. Magn, Reson. 151, 153 (2001).