User menu

First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) alpha-quartz surface

Bibliographic reference Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Gonze, Xavier. First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) alpha-quartz surface. In: Physical Chemistry Chemical Physics, Vol. 6, no. 8, p. 1920-1925 (2004)
Permanent URL
  1. The Surface Properties of Silica, ed. A. P. Legrand, Wiley, New York, 1998
  2. The Chemistry of Silica, ed. R. K. Iler, Wiley, New York, 1979
  3. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  4. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  5. Heggie M., Jones R., Density functional analysis of the hydrolysis of Si—O bonds in disiloxane : Application to hydrolytic weakening in quartz, 10.1080/09500838708210439
  6. Walsh Tiffany R., Wilson Mark, Sutton Adrian P., Hydrolysis of the amorphous silica surface. II. Calculation of activation barriers and mechanisms, 10.1063/1.1320057
  7. Penev E., Kratzer P., Scheffler M., Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001), 10.1063/1.478279
  8. Ceresoli D., Bernasconi M., Iarlori S., Parrinello M., Tosatti E., Two-Membered Silicon Rings on the Dehydroxylated Surface of Silica, 10.1103/physrevlett.84.3887
  9. Masini, J. Phys.: Condens. Matter, 14, 4133 (2002)
  10. Iarlori S., Ceresoli D., Bernasconi M., Donadio D., Parrinello M., Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica:  An ab Initio Simulation, 10.1021/jp010800b
  11. Rignanese G.-M., De Vita Alessandro, Charlier J.-C., Gonze X., Car Roberto, First-principles molecular-dynamics study of the (0001)α−quartzsurface, 10.1103/physrevb.61.13250
  12. Keskar Nitin R., Chelikowsky James R., Structural properties of nine silica polymorphs, 10.1103/physrevb.46.1
  13. Car R., Parrinello M., Unified Approach for Molecular Dynamics and Density-Functional Theory, 10.1103/physrevlett.55.2471
  14. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  15. J. P. Perdew , in Electronic Structure of Solids, ed. P. Ziesche and H. Eschrig, Akademie Verlag, Berlin, 1991, p. 11
  16. Laasonen K., Sprik M., Parrinello M., Car R., ‘‘Ab initio’’ liquid water, 10.1063/1.465574
  17. Lee Changyol, Vanderbilt David, Laasonen Kari, Car R., Parrinello M., Ab initiostudies on the structural and dynamical properties of ice, 10.1103/physrevb.47.4863
  18. Perdew John P., Burke Kieron, Ernzerhof Matthias, Local and Gradient-Corrected Density Functionals, ACS Symposium Series (1996) ISBN:0841234035 p.453-462, 10.1021/bk-1996-0629.ch030