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Original Articles

Determination of melting of water clusters using density functional theory

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Pages 63-79 | Published online: 22 Jun 2011

References

References

  • Briant , CL and Burton , JJ . 1975 . A molecular dynamics study of the structure and thermodynamic properties of argon microclusters . J. Phys. Chem. , 63 : 2045
  • 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
  • Etters , RD and Kaelberer , J . 1975 . Thermodynamics properties of small aggregates of rare-gas atoms . Phys. Rev. A. , 11 : 1068
  • Jorgensen , WL , Chandrasekhar , J and Madura , J . 1983 . Comparison of simple potential functions for simulating liquid water . J. Chem. Phys. , 79 : 926
  • Kabrede , H and Hentschke , R . 2003 . Global minima of water clusters (H2O) n , n ≤ 25, described by three empirical potentials . J. Phys. Chem. B , 107 : 3914
  • Kresse , GK and Futhmüller , J . 1996 . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. B , 54 : 11169
  • Kusche R Hippler T Schmidt M von Issendorf B et al. 1999 Melting of free sodium clusters Eur. Phys. J. D 9 1
  • Lee , S , Kim , J , Lee , SJ and Kim , KS . 1997 . Novel structures for the excess electron state of the water hexamer and the interaction forces governing the structures . Phys. Rev. Lett. , 79 : 2038
  • Moore , PL and Chen , TS . 1987 . Investigation of structure and stability of small clusters: molecular dynamics studies of water pentamers . J. Chem. Phys. , 86 : 7149
  • Rapaport DC 1995 The Art of Molecular Dynamics Simulation, Cambridge University Press Cambridge
  • Robert W Cahn 2001 Melting from within Nature 413 582
  • Sakir , G and Emel , E . 2000 . Molecular-dynamics simulations of water clusters . Physica E , 8 : 40
  • Soper , AK . 2000 . The radial distribution functions of water and ice from 220 to 673 k and at pressures upto 400 mpa . Chem. Phys. , 258 : 121
  • Vegiri , A and Farantos , SC . 1993 . Classical dynamics of hydrogen bonded systems: water clusters . J. Chem. Phys. , 98 : 4059
  • Wales , DJ and Hodges , MP . 1998 . Global minima of water clusters (H2O) n , n ≤ 21, described by an empirical potential . Chem. Phys. Lett. , 286 : 65
  • Wales , DJ and Ohmine , I . 1993a . Rearrangements of model (H2O)8, and (H2O)20 clusters . J. Chem. Phys. , 98 : 7257
  • Wales , DJ and Ohmine , I . 1993b . Structure, dynamics and thermodynamics of model (H2O)8, and (H2O)20 clusters . J. Chem. Phys. , 98 : 7245
  • Wales , DJ and Walsh , TR . 1996 . Theoretical study of the water pentamer . J. Chem. Phys. , 105 : 6957
  • Wayne , WB , Fried , LE and Mukamel , S . 1993 . Simulation of the intermolecular vibrational spectra of liquid water and water clusters . J. Chem. Phys. , 98 : 4413
  • Wayne , WB and Rhodes , MM . 2002 . Molecular dynamics simulations of structural transitions and phase coexistence in water pentamers . J. Chem. Phys. , 117 : 9286

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