DOI: 10.1021/ct049955o. Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First Principles

Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First Principles

10.1021/ct049955o

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Sebastiani, D., & Delle Site, L. (2004). Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First Principles. Journal of Chemical Theory and Computation, 1(1), 78â82.

Authors 2

Daniel Sebastiani (first)
Luigi Delle Site (additional)

References 29 Referenced 62

{'key': 'ct049955ob00001/ct049955ob00001_1', 'first-page': '308', 'volume': '46', 'author': 'Henderson M. A.', 'year': '2002', 'journal-title': 'Surf. Sc. Rep.'} / Surf. Sc. Rep. by Henderson M. A. (2002)
{'key': 'ct049955ob00002/ct049955ob00002_1', 'first-page': '102', 'volume': '295', 'author': 'Feibelman P.', 'year': '2002', 'journal-title': 'J. Science'} / J. Science by Feibelman P. (2002)
10.1126/science.1067922 / Science by Menzel D. (2002)
{'key': 'ct049955ob00004/ct049955ob00004_1', 'first-page': '3460', 'volume': '42', 'author': 'Ludwig R.', 'year': '2003', 'journal-title': 'Angew. Chem., Int. Ed. Engl.'} / Angew. Chem., Int. Ed. Engl. by Ludwig R. (2003)
10.1126/science.1075095 / Science by Mitsui T. (2002)
10.1021/jp049392c / J. Phys. Chem. B by Grecea M. L. (2004)
10.1103/PhysRevLett.89.176104 / Phys. Rev. Lett. by Meng S. (2002)
10.1103/PhysRevLett.91.059601 / Phys. Rev. Lett. by Feibelman P. (2003)
10.1103/PhysRevLett.91.059602 / Phys. Rev. Lett. by Meng S. (2003)
10.1103/PhysRevLett.90.216102 / Phys. Rev. Lett. by Michaelides A. (2003)
10.1103/PhysRevB.69.205411 / Phys. Rev. B by Ranea V. A. (2004)
10.1103/PhysRevLett.93.116101 / Phys. Rev. Lett. by Cerdá J. (2004)
10.1103/PhysRevLett.92.136104 / Phys. Rev. Lett. by Ranea V. A. (2004)
10.1103/PhysRevB.70.115401 / Phys. Rev. B by Delle Site L. (2004)
10.1103/PhysRevLett.83.1814 / Phys. Rev. Lett. by Dahl S. (1999)
10.1023/A:1016560502889 / Catal. Lett. by Mavrikakis M. (2002)
10.1016/S0039-6028(03)00616-2 / Surf. Sc. by Shah V. (2003)
10.1103/PhysRevLett.92.216104 / Phys. Rev. Lett. by Hannon J. B. (2004)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troullier N. (1991)
Lee, M. Ph.D. Thesis; Cambridge University: 1995.
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. (1996)
10.1103/PhysRevLett.73.2599 / Phys. Rev. Lett. by Alavi A. (1994)
10.1209/epl/i1996-00377-0 / Europhys. Lett. by Silvestrelli P. L. (1996)
10.1103/PhysRevB.13.5188 / Phys. Rev. B by Monkhorst H. J. (1973)
10.1103/PhysRevB.69.113404 / Phys. Rev. B by Michaelides A. (2004)
“The value of 2·10-3Hartree/bohr corresponding to 0.1 eV/Å for the force convergence describes the maximum component of the forces on all atoms. The commonly cited root-mean-square (rms) force was always below 10-3Hartree/bohr. This remaining force usually arises from metal atoms which are moving on a highly complex (non-parabolic) potential energy hypersurface which is very difficult to optimize. Further optimization does not change the adsorption picture significantly. However, a test calculation has been performed, in which the threshold for the convergence criterion of the geometry optimization was lowered to 3·10-4atomic units. The resulting change in the total energy was less than 0.05eV.”
{'key': 'ct049955ob00028/ct049955ob00028_1', 'volume-title': 'Molecular visualization program MOLEKEL, version 4.0', 'author': 'Flükiger P.', 'year': '2000'} / Molecular visualization program MOLEKEL, version 4.0 by Flükiger P. (2000)
10.1103/PhysRevLett.89.156103 / Phys. Rev. Lett. by Delle Site L. (2002)
10.1103/PhysRevB.67.193406 / Phys. Rev. B by Delle Site L. (2003)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 11, 2005, 12:33 a.m.)
Deposited	2 years, 5 months ago (March 15, 2023, 12:02 a.m.)
Indexed	1 year, 1 month ago (July 23, 2024, 9:56 a.m.)
Issued	20 years, 9 months ago (Nov. 13, 2004)
Published	20 years, 9 months ago (Nov. 13, 2004)
Published Online	20 years, 9 months ago (Nov. 13, 2004)
Published Print	20 years, 8 months ago (Jan. 1, 2005)

Funders 0

None

BibTeX

@article{Sebastiani_2004, title={Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First Principles}, volume={1}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct049955o}, DOI={10.1021/ct049955o}, number={1}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Sebastiani, Daniel and Delle Site, Luigi}, year={2004}, month=nov, pages={78–82} }

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