Electric field effects on water clusters (n = 3-5): systematic ab initio study of structures, energetics, and transition states.

The structures, energetics, and transition states of water clusters (trimer to pentamer, n = 3-5) are investigated as a function of electric field by using ab initio calculations. With an increasing strength of the field, the most stable cyclic structures of trimer, tetramer, and pentamer open up to align their dipole moments along the direction of the field. For the lower strength (below 0.3 V/angstroms) of the electric field, the dipole moment of each water monomer is along the same direction with the field, while it retains the cyclic structure. For the higher strength of the field, to have a higher dipole moment for the cluster along the field direction, each cyclic structure opens up to form a linear chain or "water wire." We have investigated the transition state structures between the cyclic and linear forms for the field strengths of 0.3-0.4 V/angstroms where both cyclic and linear forms are energetically comparable.

[1]  Young Cheol Choi,et al.  Role of molecular orbitals of the benzene in electronic nanodevices. , 2005, The Journal of chemical physics.

[2]  M. Scheffler,et al.  Adatom kinetics on and below the surface: the existence of a new diffusion channel. , 2003, Physical review letters.

[3]  C. E. Dykstra.  External electric field effects on the water trimer , 1999 .

[4]  Kwang Soo Kim,et al.  Molecular Clusters of pi-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies. , 2000, Chemical reviews.

[5]  S. V. Shevkunov,et al.  Electric field induced transitions in water clusters , 2002 .

[6]  Jongseob Kim,et al.  Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies , 1998 .

[7]  Kenneth R. Foster,et al.  Thermal and nonthermal mechanisms of interaction of radio-frequency energy with biological systems , 2000 .

[8]  S. Suresh.  A new lattice-based theory for hydrogen-bonding liquids in uniform electric fields. , 2005, The Journal of chemical physics.

[9]  Sang Joo Lee,et al.  An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL , 2004 .

[10]  Mark E. Tuckerman,et al.  Quantum Nuclear ab Initio Molecular Dynamics Study of Water Wires , 1998 .

[11]  A. Vegiri.  Translational dynamics of a cold water cluster in the presence of an external uniform electric field , 2002 .

[12]  K. Libbrecht,et al.  ELECTRICALLY INDUCED MORPHOLOGICAL INSTABILITIES IN FREE DENDRITE GROWTH , 1998 .

[13]  Sharon Hammes-Schiffer,et al.  PROTON TRANSPORT ALONG WATER CHAINS IN AN ELECTRIC FIELD , 1998 .

[14]  Seung Bum Suh,et al.  Nature of one-dimensional short hydrogen bonding: bond distances, bond energies, and solvent effects. , 2004, Journal of the American Chemical Society.

[15]  S. Bramwell.  Condensed-matter science: Ferroelectric ice , 1999, Nature.

[16]  R. Pastor,et al.  Molecular dynamics simulations of water wires in a lipid bilayer and water/octane model systems , 2002 .

[17]  D. Silverman,et al.  Crystal structure of F65A/Y131C-methylimidazole carbonic anhydrase V reveals architectural features of an engineered proton shuttle. , 2002, Biochemistry.

[18]  M. Girardi,et al.  Square water in an electric field , 2002 .

[19]  E. Clementi,et al.  Revisiting small clusters of water molecules , 1986 .

[20]  Han Myoung Lee,et al.  Origin of the magic numbers of water clusters with an excess electron. , 2005, The Journal of chemical physics.

[21]  G. Hummer,et al.  Water conduction through the hydrophobic channel of a carbon nanotube , 2001, Nature.

[22]  Han Myoung Lee,et al.  Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer , 2000 .