DOI: 10.1063/1.1880972. Hole localization in [AlO4] defects in silica materials

Hole localization in [AlO4] defects in silica materials

10.1063/1.1880972

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

First-principles calculations based on cluster models have been performed to investigate the ground state and the optically excited states of the [AlO4]0 hole in α-quartz and in the siliceous zeolite ZSM-5. The structure and spectroscopic properties of this defect have been studied using the recently developed Becke88–Becke95 one-parameter model for kinetics (BB1K) functional of Zhao et al., [J. Phys. Chem. A 108, 2715 (2004)]. Our results show that the BB1K method is significantly more reliable and more accurate than the standard density-functional theory (DFT) functionals at reproducing the localized spin density on one oxygen atom and the hyperfine coupling constants associated with the hole. Furthermore, we find that the BB1K results are in close agreement with experiments, and with the self-interaction-free unrestricted Hartree–Fock (UHF) and unrestricted second-order Møller–Plesset perturbation theory (UMP2) calculations. For the first time, we present results of the ground-state paramagnetic properties of the Al defect in ZSM-5. Similar to the theoretical work for defective α-quartz, we find that the BB1K, UHF, UHF∕Lee–Yang–Parr, and UMP2 calculations show a localized hole on one oxygen neighboring the Al, while even the best to date thermochemically derived hybrid generalized gradient approximation density-functional, B97-2, predicts a different model where the hole is distributed over two oxygen. We have further considered the optical transitions of the [AlO4]0 center in α-quartz and ZSM-5. In both systems, our BB1K time-dependent density-functional theory (TDDFT) and configuration interaction singles (CIS) calculations predict that the most likely transition involves electron transfer from the hole-bearing oxygen to other neighboring oxygen ions. This reinforces the experimental conclusions obtained for defective α-quartz. Notably, the two lowest, most dominant excitation energies calculated by BB1K-TDDFT (1.99 and 3.03 eV) show excellent agreement with experiment (1.96 and 2.85 eV [B. K. Meyer, J.M. Spaeth, and J.A. Weil, J. Phys. C: Solid State Phys. 17, L31 (1987)]) clearly outperforming the CIS method and other DFT calculations available in the literature.

Bibliography

To, J., Sokol, A. A., French, S. A., Kaltsoyannis, N., & Catlow, C. R. A. (2005). Hole localization in [AlO4] defects in silica materials. The Journal of Chemical Physics, 122(14).

Authors 5

Judy To (first)
Alexey A. Sokol (additional)
Samuel A. French (additional)
Nikolas Kaltsoyannis (additional)
C. Richard A. Catlow (additional)

References 64 Referenced 70

{'volume-title': 'Hydrothermal Chemistry of Zeolites', 'year': '1982', 'key': '2023073120030362000_c1'} / Hydrothermal Chemistry of Zeolites (1982)
{'volume-title': 'Molecular Sieves', 'year': '1998', 'key': '2023073120030362000_c2'} / Molecular Sieves (1998)
10.1016/0920-5861(96)00011-9 / Catal. Today (1996)
10.1021/ja01059a001 / J. Am. Chem. Soc. (1964)
10.1021/ja01059a002 / J. Am. Chem. Soc. (1964)
10.1021/jp0133384 / J. Phys. Chem. B (2002)
10.1016/0168-583X(94)96255-3 / Nucl. Instrum. Methods Phys. Res. B (1994)
10.1016/0022-3697(93)90343-P / J. Phys. Chem. Solids (1993)
10.1139/p03-002 / Can. J. Phys. (2003)
10.1063/1.1510951 / J. Appl. Phys. (2002)
10.1103/PhysRevB.64.081310 / Phys. Rev. B (2001)
10.1080/10420159908245961 / Radiat. Eff. Defects Solids (1999)
10.1063/1.460776 / J. Chem. Phys. (1991)
10.1103/PhysRevB.63.054102 / Phys. Rev. B (2001)
10.1063/1.1781122 / J. Chem. Phys. (2004)
10.1021/jp049908s / J. Phys. Chem. A (2004)
10.1039/f19757101697 / J. Chem. Soc., Faraday Trans. 1 (1975)
10.1016/0021-9517(83)90332-9 / J. Catal. (1983)
10.1021/j100632a002 / J. Phys. Chem. (1973)
10.1016/S0144-2449(88)80076-9 / Zeolites (1988)
10.1103/PhysRevB.40.4224 / Phys. Rev. B (1989)
10.1038/173439a0 / Nature (London) (1954)
10.1098/rspa.1955.0183 / Proc. R. Soc. London, Ser. A (1955)
{'key': '2023073120030362000_c24', 'first-page': '19', 'volume': '11', 'year': '1970', 'journal-title': 'Phys. Kondens. Mater.'} / Phys. Kondens. Mater. (1970)
10.1080/00337577508232999 / Radiat. Eff. (1975)
10.1139/p64-056 / Can. J. Phys. (1964)
10.1016/0038-1098(76)90975-3 / Solid State Commun. (1976)
10.1088/0022-3719/17/1/011 / J. Phys. C (1984)
10.1139/p81-227 / Can. J. Phys. (1981)
10.1016/0038-1098(80)91075-3 / Solid State Commun. (1980)
10.1103/PhysRevLett.86.2834 / Phys. Rev. Lett. (2001)
10.1103/PhysRevB.65.075208 / Phys. Rev. B (2002)
10.1103/PhysRevB.61.2621 / Phys. Rev. B (2000)
10.1103/PhysRevB.54.13687 / Phys. Rev. B (1996)
10.1063/1.464913 / J. Chem. Phys. (1993)
10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
{'volume-title': 'Electronic Structure of Solids', 'year': '1991', 'author': 'Zische', 'key': '2023073120030362000_c37a'} / Electronic Structure of Solids by Zische (1991)
10.1103/PhysRevB.46.6671 / Phys. Rev. B (1992)
10.1063/1.477267 / J. Chem. Phys. (1998)
10.1063/1.1412605 / J. Chem. Phys. (2001)
10.1063/1.475428 / J. Chem. Phys. (1998)
10.1021/jp000497z / J. Phys. Chem. A (2000)
M. d’Avezac, M. Calandra, and F. Mauri, e-print cond-mat∕0407750.
10.1021/jp972198o / J. Phys. Chem. B (1997)
{'volume-title': 'Density Functional Theory in Inorganic Chemistry, Structure and Bonding', 'year': '2004', 'author': 'McGrady', 'key': '2023073120030362000_c44'} / Density Functional Theory in Inorganic Chemistry, Structure and Bonding by McGrady (2004)
10.1021/jp049908s / J. Phys. Chem. A (2004)
10.1063/1.470829 / J. Chem. Phys. (1996)
10.1021/jp048147q / J. Phys. Chem. A (2004)
10.1063/1.1774975 / J. Chem. Phys. (2004)
10.1103/PhysRevLett.91.146401 / Phys. Rev. Lett. (2003)
10.1063/1.1626543 / J. Chem. Phys. (2003)
10.1021/j150615a020 / J. Phys. Chem. (1981)
10.1021/jp0107715 / J. Phys. Chem. B (2001)
10.1007/978-1-4757-0887-5 / Modern Theoretical Chemistry: Methods of Electronic Structure Theory by Schaefer (1977)
10.1063/1.1676139 / J. Chem. Phys. (1971)
10.1063/1.447079 / J. Chem. Phys. (1984)
{'volume-title': 'Electron Paramagnetic Resonance', 'year': '1994', 'key': '2023073120030362000_c56'} / Electron Paramagnetic Resonance (1994)
10.1103/PhysRevLett.52.997 / Phys. Rev. Lett. (1984)
{'year': '2004', 'key': '2023073120030362000_c58'} (2004)
10.1103/PhysRevB.31.3923 / Phys. Rev. B (1985)
10.1063/1.1622660 / J. Chem. Phys. (2003)
{'key': '2023073120030362000_c61', 'first-page': '49', 'volume-title': 'Density Functional Theory in Inorganic Chemistry, Structure and Bonding', 'author': 'McGrady', 'year': '2004'} / Density Functional Theory in Inorganic Chemistry, Structure and Bonding by McGrady (2004)
See EPAPS Document No. E-JCPSA6-122-309516 for the complete set of results obtained for Al-ZSM-5. A direct link to this document may be found in the online article’s HTML reference section. The document may also be reached via the EPAPS homepage (http:∕∕www.aip.org∕pubservs∕epaps.html) or from ftp.aip.org in the directory /epaps. See the EPAPS homepage for more information.
{'edition': '4th ed', 'volume-title': 'Atlas of Zeolite Structure Types', 'year': '1996', 'key': '2023073120030362000_c63'} / Atlas of Zeolite Structure Types (1996)

Dates

Type	When
Created	20 years, 4 months ago (April 8, 2005, 6:13 p.m.)
Deposited	2 years ago (July 31, 2023, 4:03 p.m.)
Indexed	3 weeks, 6 days ago (July 30, 2025, 6:45 a.m.)
Issued	20 years, 4 months ago (April 8, 2005)
Published	20 years, 4 months ago (April 8, 2005)
Published Online	20 years, 4 months ago (April 12, 2005)
Published Print	20 years, 4 months ago (April 8, 2005)

Funders 0

None

BibTeX

@article{To_2005, title={Hole localization in [AlO4] defects in silica materials}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1880972}, DOI={10.1063/1.1880972}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={To, Judy and Sokol, Alexey A. and French, Samuel A. and Kaltsoyannis, Nikolas and Catlow, C. Richard A.}, year={2005}, month=apr }

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      "year": "1996",
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      "first-page": "749",
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      "DOI": "10.1016/0168-583X(94)96255-3",
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      "first-page": "5648",
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    },
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