DOI: 10.1002/anie.199420691. Localization of Electrons in Intermetallic Phases Containing Aluminum

Localization of Electrons in Intermetallic Phases Containing Aluminum

10.1002/anie.199420691

Crossref journal-article

Wiley

Angewandte Chemie International Edition in English (311)

Abstract

Many forms of chemical bondingare exhibited by Al in intermetallic and Zintl phases. This is revealed by the calculation of the electron localization function for the series Al, CaAl2, SrAl2, BA14, CaAl2Si2, and Si. With this procedure it is possible to distinguish clearly between metallic, covalent multicenter, and homo‐ and hetero‐nuclear single bonding.

Bibliography

HÃ¤ussermann, U., Wengert, S., Hofmann, P., Savin, A., Jepsen, O., & Nesper, R. (1994). Localization of Electrons in Intermetallic Phases Containing Aluminum. Angewandte Chemie International Edition in English, 33(20), 2069â2073. Portico.

Authors 6

Ulrich Häussermann (first)
Steffen Wengert (additional)
Patrick Hofmann (additional)
Andreas Savin (additional)
Ove Jepsen (additional)
Reinhard Nesper (additional)

References 22 Referenced 79

10.1002/ange.19911030709
10.1002/anie.199107891
10.1002/ange.19911030410
10.1002/anie.199104091
10.1063/1.458517
10.1093/oso/9780198551683.001.0001 / Atoms in Molecules: A Quantum Theory by Bader R. F. W. (1990)
10.1002/ange.19921040212
10.1002/anie.199201871
10.1002/zaac.19936190302
A different interpretation of ELF is given by A. Savin et al. in [5].
J.Flad F.‐X.Fraschio B.Miehlich Programm GRAPA Institut für Theoretische Chemie der Universität Stuttgart 1989.
{'key': 'e_1_2_1_9_2', 'volume-title': "Pearson's Handbook of Crystallographic Data for Intermetallic Phases", 'author': 'Villars P.', 'year': '1991'} / Pearson's Handbook of Crystallographic Data for Intermetallic Phases by Villars P. (1991)
Electron density distribution and ELF values calculated using the LMTO method (LMTO = linear muffin tin orbital):M.van Schilfgaarde T. A.Paxton O.Jepsen O. K.Andersen Program TB‐LMTO. Empty spheres at the position (0 0 ½) in the CaAl2Si2structure (in the middle of the double layer Ca at (0 0 0)) and at the site (½ ½ ½) in the Si–diamond structure (Si at (0 0 0)). The sizes of the muffintin spheres were chosen so that the best possible compromise between space‐filling and overlap was achieved.
10.1515/znb-1986-0304
10.1021/ja00268a027
{'key': 'e_1_2_1_12_2', 'volume-title': 'The Nature of the Chemical Bond', 'author': 'Pauling L.', 'year': '1960'} / The Nature of the Chemical Bond by Pauling L. (1960)
{'key': 'e_1_2_1_12_3', 'volume-title': 'Die Natur der chemischen Bindung', 'year': '1976'} / Die Natur der chemischen Bindung (1976)
10.1007/978-94-011-2726-4_9
In fee Ca the maximum ELF values lie close to the octahedral holes.
10.1002/ange.19941062010
10.1002/anie.199420731
B.Silvi A.Savin unpublished results.

Dates

Type	When
Created	21 years, 7 months ago (Dec. 31, 2003, 4:28 a.m.)
Deposited	1 year, 7 months ago (Jan. 11, 2024, 3:25 p.m.)
Indexed	2 months ago (June 17, 2025, 2:05 p.m.)
Issued	30 years, 9 months ago (Nov. 2, 1994)
Published	30 years, 9 months ago (Nov. 2, 1994)
Published Online	21 years, 8 months ago (Dec. 22, 2003)
Published Print	30 years, 9 months ago (Nov. 2, 1994)

Funders 0

None

BibTeX

@article{H_ussermann_1994, title={Localization of Electrons in Intermetallic Phases Containing Aluminum}, volume={33}, ISSN={0570-0833}, url={http://dx.doi.org/10.1002/anie.199420691}, DOI={10.1002/anie.199420691}, number={20}, journal={Angewandte Chemie International Edition in English}, publisher={Wiley}, author={Häussermann, Ulrich and Wengert, Steffen and Hofmann, Patrick and Savin, Andreas and Jepsen, Ove and Nesper, Reinhard}, year={1994}, month=nov, pages={2069–2073} }

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