Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces

Physical Review Letters

Volumn 104, Issue 6, 2010, Pages

  Li, Xin Zheng ^a   Probert, Matthew I J ^b   Alavi, Ali ^c   Michaelides, Angelos ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF YORK   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; HIGH PRESSURE; INTERMOLECULAR HYDROGEN BONDS; INTERMOLECULAR SEPARATIONS; METAL SUBSTRATE; METAL SURFACES; NUCLEAR EFFECTS; OVERLAYERS; PATH-INTEGRAL MOLECULAR DYNAMICS; PT(111); QUANTUM NATURE; RU(0001); TRADITIONAL DISTINCTIONS; TRANSITION METAL SURFACES;

HYDROGEN; MOLECULAR DYNAMICS; PLATINUM; PROTONS; SUBSTRATES; TRANSITION METALS;

HYDROGEN BONDS;

EID: 76649093610     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.066102     Document Type: Article

References (27)

1. A. Hodgson and S. Haq, Surf. Sci. Rep. 64, 381 (2009). SSREDI 0167-5729 10.1016/j.surfrep.2009.07.001
2. G. Held and D. Menzel, Surf. Sci. 316, 92 (1994). SUSCAS 0039-6028 10.1016/0039-6028(94)91131-2
3. A. Michaelides and P. Hu, J. Am. Chem. Soc. 123, 4235 (2001). JACSAT 0002-7863 10.1021/ja003576x
4. P.J. Feibelman, Science 295, 99 (2002). SCIEAS 0036-8075 10.1126/science.1065483
5. S. Völkening, Phys. Rev. Lett. 83, 2672 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.83.2672
6. C. Clay, S. Haq, and A. Hodgson, Phys. Rev. Lett. 92, 046102 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.92.046102
7. T. Schiros, J. Phys. Chem. C 111, 15003 (2007). 1932-7447 10.1021/jp073405f
8. L. Giordano, J. Goniakowski, and J. Suzanne, Phys. Rev. Lett. 81, 1271 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.81.1271
9. Y.D. Kim, Chem. Phys. Lett. 352, 318 (2002). CHPLBC 0009-2614 10.1016/S0009-2614(02)00009-X
10. B. Meyer, Angew. Chem., Int. Ed. ACIEF5 1433-7851 43, 6641 (2004). 10.1002/anie.200461696
11. A. Michaelides, A. Alavi, and D.A. King, Phys. Rev. B PRBMDO 0163-1829 69, 113404 (2004). 10.1103/PhysRevB.69.113404
12. M. Benoit, D. Marx, and M. Parrinello, Nature (London) NATUAS 0028-0836 392, 258 (1998). 10.1038/32609
13. E. Schwegler, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 105, 14779 (2008). 10.1073/pnas.0808137105
14. J.A. Morrone, L. Lin, and R. Car, J. Chem. Phys. 130, 204511 (2009). JCPSA6 0021-9606 10.1063/1.3142828
15. V.A. Ranea, Phys. Rev. Lett. 92, 136104 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.92.136104
16. T. Kumagai, Phys. Rev. Lett. 100, 166101 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.166101
17. D. Marx and M. Parrinello, J. Chem. Phys. 104, 4077 (1996). JCPSA6 0021-9606 10.1063/1.471221
18. M.E. Tuckerman, Science 275, 817 (1997). SCIEAS 0036-8075 10.1126/science.275.5301.817
19. D. Marx, Nature (London) NATUAS 0028-0836 397, 601 (1999). 10.1038/17579
20. S.J. Clark, Z. Kristallogr. ZEKRDZ 0044-2968 220, 567 (2005). 10.1524/zkri.220.5.567.65075
21. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
22. See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.104.066102 for details of the computational setups, additional results, and convergence tests, including results on Pt for a 23×23-R30° cell, which show that the qualitative features observed in the 3×3-R30° persist when a much larger cell is used.
23. C. Sachs, Science 293, 1635 (2001). SCIEAS 0036-8075 10.1126/science. 1062883
24. G. Held, J. Chem. Phys. 123, 064711 (2005). JCPSA6 0021-9606 10.1063/1.1996572
25. N.S. Faradzhev, Chem. Phys. Lett. 415, 165 (2005). CHPLBC 0009-2614 10.1016/j.cplett.2005.08.119
26. K. Ando and J.T. Hynes, J. Phys. Chem. B 101, 10464 (1997). JPCBFK 1520-6106 10.1021/jp970173j
27. T. Kumagai, Phys. Rev. B PRBMDO 1098-0121 81, 045402 (2010). 10.1103/PhysRevB.81.045402