Skip to main content

News about Scitation

In December 2016 Scitation will launch with a new design, enhanced navigation and a much improved user experience.

To ensure a smooth transition, from today, we are temporarily stopping new account registration and single article purchases. If you already have an account you can continue to use the site as normal.

For help or more information please visit our FAQs.

banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
/content/aip/journal/jcp/142/3/10.1063/1.4905493
1.
1.M. A. Henderson, Surf. Sci. Rep. 46, 1 (2002).
http://dx.doi.org/10.1016/S0167-5729(01)00020-6
2.
2.C. S. Cucinotta, M. Bernasconi, and M. Parrinello, Phys. Rev. Lett. 107, 206103 (2011).
http://dx.doi.org/10.1103/PhysRevLett.107.206103
3.
3.M. K. Petersen, R. Kumar, H. S. White, and G. A. Voth, J. Phys. Chem. C 116, 4903 (2012).
http://dx.doi.org/10.1021/jp210252g
4.
4.A. Michaelides, V. A. Ranea, P. L. de Andres, and D. A. King, Phys. Rev. Lett. 90, 216102 (2003).
http://dx.doi.org/10.1103/PhysRevLett.90.216102
5.
5.J. Carrasco, A. Michaelides, and M. Scheffler, J. Chem. Phys. 130, 184707 (2009).
http://dx.doi.org/10.1063/1.3125002
6.
6.A. Hodgson and S. Haq, Surf. Sci. Rep. 64, 381 (2009).
http://dx.doi.org/10.1016/j.surfrep.2009.07.001
7.
7.A. Poissier, S. Ganeshan, and M. V. Fernandez-Serra, Phys. Chem. Chem. Phys. 13, 3375 (2011).
http://dx.doi.org/10.1039/c0cp00994f
8.
8.T. Mitsui, M. K. Rose, E. Fomin, D. F. Ogletree, and M. Salmeron, Science 297, 1850 (2002).
http://dx.doi.org/10.1126/science.1075095
9.
9.J. Cerda, A. Michaelides, M.-L. Bocquet, P. J. Feibelman, T. Mitsui, M. Rose, E. Fomin, and M. Salmeron, Phys. Rev. Lett. 93, 116101 (2004).
http://dx.doi.org/10.1103/physrevlett.93.116101
10.
10.J. Carrasco, J. Klimes, and A. Michaelides, J. Chem. Phys. 138, 024708 (2013).
http://dx.doi.org/10.1063/1.4773901
11.
11.A. Michaelides, A. Alavi, and D. King, Phys. Rev. B 69, 113404 (2004).
http://dx.doi.org/10.1103/PhysRevB.69.113404
12.
12.M. Tatarkhanov, D. F. Ogletree, F. Rose, T. Mitsui, E. Fomin, S. Maier, M. Rose, J. Cerdá, and M. Salmeron, J. Am. Chem. Soc. 131, 18425 (2009).
http://dx.doi.org/10.1021/ja907468m
13.
13.F. McBride, A. Omer, C. M. Clay, L. Cummings, G. R. Darling, and A. Hodgson, J. Phys.: Condens. Matter 24, 124102 (2012).
http://dx.doi.org/10.1088/0953-8984/24/12/124102
14.
14.S. Schnur and A. Groß, New J. Phys. 11, 125003 (2009).
http://dx.doi.org/10.1088/1367-2630/11/12/125003
15.
15.S. Duan, X. Xu, Z.-Q. Tian, and Y. Luo, Phys. Rev. B 86, 045450 (2012).
http://dx.doi.org/10.1103/PhysRevB.86.045450
16.
16.S. Izvekov, A. Mazzolo, K. VanOpdorp, and G. A. Voth, J. Chem. Phys. 114, 3248 (2001).
http://dx.doi.org/10.1063/1.1342859
17.
17.S. Izvekov and G. A. Voth, J. Chem. Phys. 115, 7196 (2001).
http://dx.doi.org/10.1063/1.1403438
18.
18.R. Nadler and J. F. Sanz, J. Chem. Phys. 137, 114709 (2012).
http://dx.doi.org/10.1063/1.4752235
19.
19.G. Cicero, A. Calzolari, S. Corni, and A. Catellani, J. Phys. Chem. Lett. 2, 2582 (2011).
http://dx.doi.org/10.1021/jz200989n
20.
20.K. Letchworth-Weaver and T. A. Arias, Phys. Rev. B 86, 075140 (2012).
http://dx.doi.org/10.1103/PhysRevB.86.075140
21.
21.D. T. Limmer, A. P. Willard, P. Madden, and D. Chandler, Proc. Natl. Acad. Sci. U. S. A. 110, 4200 (2013).
http://dx.doi.org/10.1073/pnas.1301596110
22.
22.A. P. Willard, D. T. Limmer, P. Madden, and D. Chandler, J. Chem. Phys. 138, 184702 (2013).
http://dx.doi.org/10.1063/1.4803503
23.
23.D. T. Limmer, C. Merlet, M. Salanne, D. Chandler, P. A. Madden, R. van Roij, and B. Rotenberg, Phys. Rev. Lett. 111, 106102 (2013).
http://dx.doi.org/10.1103/PhysRevLett.111.106102
24.
24.J. Carrasco, B. Santra, J. Klimes, and A. Michaelides, Phys. Rev. Lett. 106, 026101 (2011).
http://dx.doi.org/10.1103/PhysRevLett.106.026101
25.
25.P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996).
http://dx.doi.org/10.1103/PhysRevB.53.R10441
26.
26.J. M. Soler, E. Artacho, J. D. Gale, J. J. A. García, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).
http://dx.doi.org/10.1088/0953-8984/14/11/302
27.
27.J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
http://dx.doi.org/10.1103/PhysRevLett.77.3865
28.
28.M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
http://dx.doi.org/10.1103/PhysRevLett.92.246401
29.
29.J. Wand, G. Roman-Perez, J. Soler, E. Artacho, and M.-V. Fernandez-Serra, J. Chem. Phys. 134, 024516 (2011).
http://dx.doi.org/10.1063/1.3521268
30.
30.F. Corsetti, E. Artacho, J. M. Soler, S. S. Alexandre, and M. V. Fernandez-Serra, J. Chem. Phys. 139, 194502 (2013).
http://dx.doi.org/10.1063/1.4832141
31.
31.N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
http://dx.doi.org/10.1103/PhysRevB.43.1993
32.
32.M. V. Fernandez-Serra and E. Artacho, J. Chem. Phys. 121, 11136 (2004).
http://dx.doi.org/10.1063/1.1813431
33.
33.F. Corsetti, M. V. Fernandez-Serra, J. M. Soler, and E. Artacho, J. Chem. Phys. 139, 194502 (2013).
http://dx.doi.org/10.1063/1.4832141
34.
34. As already discussed in other studies,29,30 dispersion interactions largely increase the room temperature diffusivity of vdW-DFPBE liquid water with respect to PBE.
35.
35.J.-S. Filhol and M.-L. Doublet, Catal. Today 202, 87 (2013).
http://dx.doi.org/10.1016/j.cattod.2012.04.023
36.
36.J. I. Siepmann and M. Sprik, J. Chem. Phys. 102, 511 (1995).
http://dx.doi.org/10.1063/1.469429
37.
37. The Au simulations were performed for a 4 layers of 12 atoms (48 in total) with a unit cell in the XY direction half the size of that of Pd, with area = 9.753 × 9.373 Å and 40 water molecules in total.
38.
38.G. Cicero, J. C. Grossman, E. Schwegler, F. Gygi, and G. Galli, J. Am. Chem. Soc. 130, 1871 (2008).
http://dx.doi.org/10.1021/ja074418+
39.
39.V. Tripkovic, M. E. Björketun, E. Skúlason, and J. Rossmeisl, Phys. Rev. B 84, 115452 (2011).
http://dx.doi.org/10.1103/PhysRevB.84.115452
40.
40.F. Musumeci and G. H. Pollack, Chem. Phys. Lett. 536, 65 (2012).
http://dx.doi.org/10.1016/j.cplett.2012.03.094
41.
41.G. Heimel, L. Romaner, E. Zojer, and J.-L. Bredas, Acc. Chem. Res. 41, 721 (2008).
http://dx.doi.org/10.1021/ar700284q
42.
42.H. B. Michaelson, J. Appl. Phys. 48, 4729 (1977).
http://dx.doi.org/10.1063/1.323539
43.
43.S. Braun, W. R. Salaneck, and M. Fahlman, Adv. Mater. 21, 1450 (2009).
http://dx.doi.org/10.1002/adma.200802893
http://aip.metastore.ingenta.com/content/aip/journal/jcp/142/3/10.1063/1.4905493
Loading
/content/aip/journal/jcp/142/3/10.1063/1.4905493
Loading

Data & Media loading...

Loading

Article metrics loading...

/content/aip/journal/jcp/142/3/10.1063/1.4905493
2015-01-21
2016-12-05

Abstract

We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at the interface of these two metals is very different. For Pd, we observe the formation of two different domains of preferred orientations, with opposite net interfacial dipoles. One of these two domains has a large degree of in-plane hexagonal order. For Au, a single domain exists with no in-plane order. For both metals, the structure of liquid water at the interface is strongly dependent on the use of dispersion forces. The origin of the structural domains observed in Pd is associated to the interplay between water/water and water/metal interactions. This effect is strongly dependent on the charge transfer that occurs at the interface and which is not modeled by current state of the art semi-empirical force fields.

Loading

Full text loading...

/deliver/fulltext/aip/journal/jcp/142/3/1.4905493.html;jsessionid=s1upKA8m7niSA0VxCI4_5MZ8.x-aip-live-06?itemId=/content/aip/journal/jcp/142/3/10.1063/1.4905493&mimeType=html&fmt=ahah&containerItemId=content/aip/journal/jcp
true
true

Access Key

  • FFree Content
  • OAOpen Access Content
  • SSubscribed Content
  • TFree Trial Content
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
/content/realmedia?fmt=ahah&adPositionList=
&advertTargetUrl=//oascentral.aip.org/RealMedia/ads/&sitePageValue=jcp.aip.org/142/3/10.1063/1.4905493&pageURL=http://scitation.aip.org/content/aip/journal/jcp/142/3/10.1063/1.4905493'
Right1,Right2,Right3,