Determination of melting of water clusters using density functional theory

Phase Transitions

Volumn 77, Issue 1-2, 2004, Pages 63-79

  Adeagbo, W A ^a   Entel, P ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

Density functional theory; Molecular dynamics simulation; Phase transitions; Water clusters

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; MELTING; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; SUPERCONDUCTING TRANSITION TEMPERATURE;

CALORIFIC CURVES; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS SIMULATION; WATER CLUSTERS;

WATER;

EID: 11144258896     PISSN: 01411594     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Conference Paper

References (20)

1. Briant, C.L. and Burton, J.J. (1975). A molecular dynamics study of the structure and thermodynamic properties of argon microclusters. J. Phys. Chem., 63, 2045.
2. Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., et al., (1998). Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B, 58, 7260.
3. Etters, R.D. and Kaelberer, J. (1975). Thermodynamics properties of small aggregates of rare-gas atoms. Phys. Rev. A., 11, 1068.
4. Jorgensen, W.L., Chandrasekhar, J. and Madura, J. (1983). Comparison of simple potential functions for simulating liquid water. J. Chem. Phys., 79, 926.
5. n, n ≤ 25, described by three empirical potentials. J. Phys. Chem. B, 107, 3914.
6. Kresse, G.K. and Futhmüller, J. (1996). Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 54, 11169.
7. Kusche, R., Hippler, T., Schmidt, M., von Issendorf, B., et al., (1999). Melting of free sodium clusters. Eur. Phys. J. D, 9, 1.
8. Lee, S., Kim, J., Lee, S.J. and Kim, K.S. (1997). Novel structures for the excess electron state of the water hexamer and the interaction forces governing the structures. Phys. Rev. Lett., 79, 2038.
9. Moore, P.L. and Chen, T.S. (1987). Investigation of structure and stability of small clusters: molecular dynamics studies of water pentamers. J. Chem. Phys., 86, 7149.
10. Rapaport, D.C. (1995). The Art of Molecular Dynamics Simulation. Cambridge University Press, Cambridge.
11. Robert and W. Cahn (2001). Melting from within. Nature, 413, 582.
12. Sakir, G. and Emel, E. (2000). Molecular-dynamics simulations of water clusters. Physica E, 8, 40.
13. Soper, A.K. (2000). The radial distribution functions of water and ice from 220 to 673k and at pressures upto 400 mpa. Chem. Phys., 258, 121.
14. Vegiri, A. and Farantos, S.C. (1993). Classical dynamics of hydrogen bonded systems: water clusters. J. Chem. Phys., 98, 4059.
15. n, n ≤ 21, described by an empirical potential. Chem. Phys. Lett., 286, 65.
16. 20 clusters. J. Chem. Phys., 98, 7257.
17. 20 clusters. J. Chem. Phys., 98, 7245.
18. Wales, D.J. and Walsh, T.R. (1996). Theoretical study of the water pentamer. J. Chem. Phys., 105, 6957.
19. Wayne, W.B., Fried, L.E. and Mukamel, S. (1993). Simulation of the intermolecular vibrational spectra of liquid water and water clusters. J. Chem. Phys., 98, 4413.
20. Wayne, W.B. and Rhodes, M.M. (2002). Molecular dynamics simulations of structural transitions and phase coexistence in water pentamers. J. Chem. Phys., 117, 9286.