Metal-Alq3 complexes: The nature of the chemical bonding

Journal of the American Chemical Society

Volumn 121, Issue 36, 1999, Pages 8216-8220

  Curioni, Alessandro ^a   Andreoni, Wanda ^a  

^a IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; CALCIUM; LITHIUM; ORGANIC COMPOUND;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; MOLECULAR INTERACTION; STRUCTURE ANALYSIS;

EID: 0033568227     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja991060b     Document Type: Article

References (30)

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6. Gradient-corrected exchange and correlation functionals are used, from Becke (Becke, A. D. Phys. Rev. A 1998, 38, 3098) and Lee-Yang- Parr (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785), respectively. Norm-conserving nonlocal pseudopotentials are used for all elements. In particular, those of Li and Ca include nonlinear core corrections.
7. Gradient-corrected exchange and correlation functionals are used, from Becke (Becke, A. D. Phys. Rev. A 1998, 38, 3098) and Lee-Yang-Parr (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785), respectively. Norm-conserving nonlocal pseudopotentials are used for all elements. In particular, those of Li and Ca include nonlinear core corrections.
8. The wave function basis set consists of plane waves with a 70 Ry cutoff. Corrections for spurious interactions among the periodically repeated images are made following Barnett and Landman (Barnett, R. N.; Landman, U. Phys. Rev. B 1993, 48, 2081). The CPMD code in the parallel 2.5 version (IBM Corp. copyright) developed by J. Hutter was used.
9. The computational scheme applied here has previously been successfully used for other cases of organic molecules interacting with metal atoms. An example are metallofullerenes, whose results are reviewed in the following: Andreoni, W.; Curioni, A. Appl. Phys. A 1998, 66, 299.
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13. Curioni, A.; Andreoni, W.; Treusch, R.; Himpsel, F. J.; Haskal, E.; Seidler, P.; Heske, C.; Kakar, S.; van Buuren, T.; Terminello, L. J. Appl. Phys. Lett. 1998, 72, 1575.
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15. 3.
16. 3.
17. Car, R.; Parrinello, M. Phys. Rev. Lett. 1998, 55, 2471.
18. 3 in solution (Baker, B. C.; Sawyer, D. T. Anal. Chem. 1968, 40, 1947) is consistent with either meridional-to-facial isomerization or a rapid exchange of the ligands, occurring at ∼100°C.
19. 11 It is well known that, on the contrary, differences between KS levels do not correspond to the electronic excitation energies. This is the case, in particular, of the HOMO-LUMO gap of the KS diagram.
20. Experimental values for IPs of Li, Al, and Ca are 5.392, 5.986, and 6.113 eV, respectively. The corresponding BLYP values are 5.30, 5.93, and 6.11 eV. Experimental values for EAs of Li, Al, and Ca are 0.618, 0.441, and 0.018 eV, respectively. The corresponding BLYP values are 0.64, 0.23, and 0.0 eV. Measured values are taken from the following: CRC Handbook of Chemistry and Physics, 75th ed.; Lide, D. R., Ed.; CRC Press: Cleveland, OH, 1995; pp 10-205 (IP), 10-180 (EA).
21. 3 layers (ref 5).
22. + radical.
23. Curioni A.; Andreoni, W., in preparation.
24. Choong V.-E.; et al. J. Vac. Sci. Technol. A 1998, 16, 1838.
25. CRC Handbook of Chemistry and Physics, 75th ed.; Lide, D. R., Ed.; CRC Press: Cleveland, OH, 1995; pp 9-51.
26. 3, they differ by about 2 eV.
27. Campbell, I. H.; Smith, D. L. Appl. Phys. Lett. 1999, 74, 561.
28. Mg is a commonly used electron-injecting material once alloyed with Ag.
29. 11 Concerning the Mg complex, Zhang et al. limit themselves to report a number of geometries for the meridianal isomer and the corresponding DOS. None of these, however, corresponds to the ones of lower energy that we find for this isomer in the three cases.
30. Curioni, A.; Andreoni, W., to be published.