DOI: 10.1063/1.471773. Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)

Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)

10.1063/1.471773

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report theoretical results for the bonding of NO to the threefold (fcc) position of the Cu(111) surface. Both, N- and O-down orientations have been considered. Our study is based on several cluster models and ab initio wave functions. We found that the NO/Cu(111) interaction is dominantly ionic in nature, with a small but noticeable π covalent contribution for the N-down orientation only. The ionic nature of the bond has important consequences as an avoided crossing between two electronic states of ionic and neutral character. The existence of this avoided crossing interaction indicates that the adsorption process is nonadiabatic. Finally, the analysis of the vibrational frequencies of adsorbed NO predicts that a O-down species may exist in the NO/Cu(111) system. This is the first time that an O-down species is proposed in Cu surfaces.

Bibliography

Illas, F., Ricart, J. M., & FernÃ¡ndez-GarcÃa, M. (1996). Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111). The Journal of Chemical Physics, 104(14), 5647â5656.

Authors 3

F. Illas (first)
J. M. Ricart (additional)
M. Fernández-García (additional)

References 48 Referenced 22

10.1021/cr00033a008 / Chem. Rev. (1995)
10.1595/003214092X361211 / Platinum Met. Rev. (1992)
10.1039/FT9928800355 / J. Chem. Soc. Faraday Trans. (1992)
{'key': '2024020613171307000_r4', 'first-page': '701', 'volume': '5', 'year': '1987', 'journal-title': 'J. Vac. Sci. Technol. A'} / J. Vac. Sci. Technol. A (1987)
10.1016/0039-6028(93)90696-H / Surf. Sci. (1993)
10.1016/0169-4332(89)90482-0 / Appl. Surf. Sci. (1989)
10.1063/1.461120 / J. Chem. Phys. (1991)
{'key': '2024020613171307000_r8', 'first-page': '2970', 'volume': '102', 'year': '1994', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1994)
{'key': '2024020613171307000_r9'}
{'key': '2024020613171307000_r10'}
10.1063/1.469154 / J. Chem. Phys. (1995)
10.1007/BF00963468 / Theoret. Chim. Acta (1975)
10.1007/BF00551409 / Theoret. Chim. Acta (1980)
{'key': '2024020613171307000_r12b', 'first-page': '1773', 'volume': '21', 'year': '1981', 'journal-title': 'Phys. Rev. A'} / Phys. Rev. A (1981)
10.1146/annurev.pc.35.100184.002041 / Annu. Rev. Phys. Chem. (1984)
10.1063/1.447604 / J. Chem. Phys. (1984)
10.1063/1.458890 / J. Chem. Phys. (1990)
10.1063/1.1676139 / J. Chem. Phys. (1971)
{'key': '2024020613171307000_r16'}
10.1016/0009-2614(94)00566-4 / Chem. Phys. Lett. (1994)
10.1016/0039-6028(93)90743-4 / Surf. Sci. (1993)
10.1063/1.466529 / J. Chem. Phys. (1994)
10.1016/0039-6028(94)91563-6 / Surf. Sci. (1994)
{'key': '2024020613171307000_r20'}
{'key': '2024020613171307000_r21'}
10.1016/0009-2614(88)85024-3 / Chem. Phys. Lett. (1988)
10.1063/1.460679 / J. Chem. Phys. (1991)
10.1002/qua.560420506 / Int. J. Quantum Chem. (1992)
10.1016/0039-6028(94)91344-7 / Surf. Sci. (1994)
10.1063/1.455785 / J. Chem. Phys. (1989)
{'key': '2024020613171307000_r27', 'first-page': '4678', 'volume': '95', 'year': '1990', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1990)
10.1103/PhysRevLett.56.500 / Phys. Rev. Lett. (1986)
10.1103/PhysRevB.42.10852 / Phys. Rev. B (1990)
10.1016/0039-6028(83)90409-0 / Surf. Sci. (1983)
10.1063/1.466551 / J. Chem. Phys. (1994)
10.1063/1.447215 / J. Chem. Phys. (1984)
10.1063/1.447818 / J. Chem. Phys. (1984)
10.1063/1.462875 / J. Chem. Phys. (1992)
{'key': '2024020613171307000_r33', 'first-page': '465', 'volume': '27', 'year': '1980', 'journal-title': 'Prog. Inorg. Chem.'} / Prog. Inorg. Chem. (1980)
{'key': '2024020613171307000_r34'}
10.1063/1.440500 / J. Chem. Phys. (1980)
{'key': '2024020613171307000_r36', 'first-page': '132', 'volume': '307–309', 'year': '1994', 'journal-title': 'Surf. Sci.'} / Surf. Sci. (1994)
10.1063/1.463668 / J. Chem. Phys. (1992)
{'key': '2024020613171307000_r38'}
10.1016/0039-6028(94)90310-7 / Surf. Sci. (1994)
{'key': '2024020613171307000_r40', 'first-page': '250', 'volume': '59', 'year': '1987', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. (1987)
10.1103/PhysRevB.48.2859 / Phys. Rev. B (1993)
10.1016/0039-6028(93)91018-K / Surf. Sci. (1993)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 8:45 a.m.)
Indexed	1 month, 2 weeks ago (July 16, 2025, 9:35 a.m.)
Issued	29 years, 4 months ago (April 8, 1996)
Published	29 years, 4 months ago (April 8, 1996)
Published Print	29 years, 4 months ago (April 8, 1996)

Funders 0

None

BibTeX

@article{Illas_1996, title={Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)}, volume={104}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.471773}, DOI={10.1063/1.471773}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Illas, F. and Ricart, J. M. and Fernández-García, M.}, year={1996}, month=apr, pages={5647–5656} }

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