DOI: 10.1063/1.475820. Molecular dynamics simulations of the MgO(001) surface hydroxylation

Molecular dynamics simulations of the MgO(001) surface hydroxylation

10.1063/1.475820

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A first principles study of the MgO(001) surface hydroxylation is reported. Using ab initio Hartree–Fock embedded cluster calculations, pair potentials for the species H+-Osurf, H+-Mgsurf, HO−-Osurf, and HO−-Mgsurf pairs have been obtained. These potentials are used to simulate, by means of molecular dynamics, the hydroxylation of the MgO(001) surface. The hydroxyl groups are found to remain at the surface, bound to Mg cations, inducing a noticeable relaxation. The protons are found to leave the surface, stabilizing beyond the third layer. This proton penetration agrees with recent elastic recoil detection analysis in which the protonation is observed to at least 5000 Å. The structure of the surface, as well as the coordination environment of inner protons, is discussed in light of radial distribution functions and spectra of density of states.

Bibliography

Oviedo, J., Calzado, C. J., & Sanz, J. F. (1998). Molecular dynamics simulations of the MgO(001) surface hydroxylation. The Journal of Chemical Physics, 108(10), 4219â4225.

Authors 3

Jaime Oviedo (first)
Carmen J. Calzado (additional)
Javier Fernández Sanz (additional)

References 35 Referenced 16

10.1063/1.461893 / J. Chem. Phys. (1992)
{'key': '2024021020433153800_r2'}
10.1016/0167-5729(92)90013-2 / Surf. Sci. Rep. (1992)
10.1016/0039-6028(92)90475-L / Surf. Sci. (1992)
10.1016/0039-6028(92)90476-M / Surf. Sci. (1992)
{'key': '2024021020433153800_r4b'}
{'key': '2024021020433153800_r5', 'first-page': '191', 'volume': '133', 'year': '1995', 'journal-title': 'Chem. Phys.'} / Chem. Phys. (1995)
10.1063/1.465187 / J. Chem. Phys. (1993)
10.1103/PhysRevB.52.10823 / Phys. Rev. B (1995)
10.1103/PhysRevLett.73.504 / Phys. Rev. Lett. (1994)
10.1063/1.470256 / J. Chem. Phys. (1995)
10.1021/j100047a028 / J. Phys. Chem. (1995)
{'key': '2024021020433153800_r10', 'first-page': '2609', 'volume': '1\u200980', 'year': '1984', 'journal-title': 'J. Chem. Soc. Faraday Trans.'} / J. Chem. Soc. Faraday Trans. (1984)
10.1016/S0584-8539(87)80050-8 / Spectrochim. Acta A (1987)
10.1016/0039-6028(93)90721-U / Surf. Sci. (1993)
{'key': '2024021020433153800_r13', 'first-page': '2421', 'volume': '184', 'year': '1988', 'journal-title': 'J. Chem. Soc. Faraday Trans.'} / J. Chem. Soc. Faraday Trans. (1988)
10.1063/1.467777 / J. Chem. Phys. (1994)
10.1016/S0039-6028(87)81192-5 / Surf. Sci. (1987)
{'key': '2024021020433153800_r16'}
10.1080/00268977000101561 / Mol. Phys. (1970)
10.1063/1.463098 / J. Chem. Phys. (1992)
10.1063/1.466553 / J. Chem. Phys. (1994)
{'key': '2024021020433153800_r20', 'first-page': '25', 'volume': '23', 'year': '1996', 'journal-title': 'Phys. Chem. Miner.'} / Phys. Chem. Miner. (1996)
{'key': '2024021020433153800_r20a'}
10.1016/0009-2614(91)90110-U / Chem. Phys. Lett. (1991)
10.1088/0034-4885/48/11/001 / Rep. Prog. Phys. (1985)
10.1016/0016-7037(95)00070-G / Geochim. Cosmochim. Acta (1995)
{'key': '2024021020433153800_r23'}
10.1103/PhysRevB.30.4761 / Phys. Rev. B (1984)
10.1103/PhysRevB.36.2813 / Phys. Rev. B (1987)
10.1063/1.455549 / J. Chem. Phys. (1988)
10.1063/1.469406 / J. Chem. Phys. (1995)
{'key': '2024021020433153800_r27'}
{'key': '2024021020433153800_r28'}
{'key': '2024021020433153800_r29'}

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:44 p.m.)
Indexed	4 weeks ago (July 27, 2025, 3:37 a.m.)
Issued	27 years, 5 months ago (March 8, 1998)
Published	27 years, 5 months ago (March 8, 1998)
Published Print	27 years, 5 months ago (March 8, 1998)

Funders 0

None

BibTeX

@article{Oviedo_1998, title={Molecular dynamics simulations of the MgO(001) surface hydroxylation}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.475820}, DOI={10.1063/1.475820}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Oviedo, Jaime and Calzado, Carmen J. and Sanz, Javier Fernández}, year={1998}, month=mar, pages={4219–4225} }

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