Role of the Intermolecular Interactions in the Two-Dimensional Ambient-Pressure Organic Superconductors β-(ET)2I3 and β-(ET)2IBr2

Inorganic Chemistry

Volumn 24, Issue 22, 1985, Pages 3500-3502

  Whangbo, Myung Hwan ^a   Williams, Jack M ^b   Leung, Peter C W ^b   Beno, Mark A ^b   Emge, Thomas J ^b   Wang, Hau H ^b  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001680508     PISSN: 00201669     EISSN: 1520510X     Source Type: Journal    
DOI: 10.1021/ic00216a002     Document Type: Article

References (17)

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2. Crabtree, G. W.; Carlson, K. D.; Hall, L. N.; Copps, P. T.; Wang, H. H.; Emge, T. J.; Beno, M. A.; Williams, J. M. Phys. Rev. B: Condens. Matter 1984, 30, 2958.
3. Williams, J. M.; Emge, T. J.; Wang, H. H.; Beno, M. A.; Copps, P. T.; Hall, L. N.; Carlson, K. D.; Crabtree, G. W. Inorg. Chem. 1984, 23, 2558.
4. Carlson, K. D.; Crabtree, G. W.; Choi, M.; Hall, L. N.; Copps, P. T.; Wang, H. H.; Emge, T. J.; Beno, M. A.; Williams, J. M. Mol. Cryst. Liq. Cryst. 1985, 125, 145.
5. Azevedo, L. J.; Venturini, E. L.; Schirber, J. E.; Williams, J. M.; Wang, H. H.; Emge, T. J. Mol. Cryst. Liq. Cryt. 1985, 119, 389.
6. Hennig, I.; Bender, K.; Schweitzer, D.; Dietz, K.; Endres, H.; Keller, H. J.; Gleitz, A.; Helberg, H. W. Mol. Cryst. Liq. Cryst. 1985, 119, 337.
7. Schwenk, H.; Gross, F.; Heidmann, C. P.; Andres, K.; Schweitzer, D.; Keller, H. Mol. Cryst. Liq. Cryst. 1985, 119, 329.
8. Williams, J. M.; Wang, H. H.; Beno, M. A.; Emge, T. J.; Sowa, L. M.; Copps, P. T.; Behroozi, F.; Hall, L. N.; Carlson, K. D.; Crabtree, G. W. Inorg. Chem. 1984, 23, 3839.
9. Mortensen, K.; Jacobsen, C. S.; Bechgaard, K.; Carneiro, K.; Williams, J. M. Mol. Cryst. Liq. Cryst. 1985, 119, 401.
10. Kaminskii, V. F.; Prokhorova, T. G.; Shibaeva, R. P.; Yagubskii, E. B. Pis'ma Zh. Eksp. Teor. Fix. 1984, 39, 15; JETP Lett. (Engl. Transl.) 1984, 39, 17.
11. Jacobsen, C. S.; Williams, J. M.; Wang, H. H. Solid State Commun. 1985, 54, 937.
12. Mori, T.; Kobayashi, A.; Sasaki, Y.; Kobyashi, H.; Saito, G.; Inokuchi, H. Chem. Lett. 1984, 957.
13. Whangbo, M.-H.; Williams, J. M.; Leung, P. C. W.; Beno, M. A.; Emge, T. J.; Wang, H. H.; Crabtree, G. W.; Carlson, K. D. J. Am. Chem. Soc., in press.
14. In the present work, the interaction energies βij were calculated by employing the extended Huckel method (Hoffmann, R. J. Chem. Phys. 1963, 39, 1397). For sulfur and carbon, each atomic orbital was represented by a linear combination of two Slater-type orbitals of exponents ζμ and ζμ'with the weighting coefficients cμ and cμ', respectively (Clementi, E.; Roetti, C. At. Data Nucl. Data Tables 1974, 14, 177). The ζμ, ζμ', cμ,cμ' and Hμμ (valence shell ionization potential) values employed in our study are respectively 2.662, 1.688, 0.5564, 0.4874, -20.0 eV for S 3s; 2.338, 1.333, 0.5212, 0.5443, -13.3 eV for S 3p; 1.831, 1.153, 0.7616, 0.2630, -21.4 eV for C 2s; 2.730, 1.257, 0.2595, 0.8025, -11.4 eV for C 2p. A modified Wolfsberg-Helmholz formula was used to calculate Hμv (Ammeter, J. H.; Biirgi, H. B.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1978, 100, 3686). (b) Grant, P. M. Phys. Rev B: Condens. Matter 1983, 27, 3934.
15. Albright, T. A.; Burdett, J. K.; Whangbo, M.-H. "Orbital Interactions in Chemistry"; Wiley: New York, 1985; Chapter 13.
16. Mori, T. V., Kobayashi, A.; Sasaki, Y.; Kobayashi, H.; Saito, G.; Inokuchi, H. Bull. Chem. Soc. Jpn. 1984, 57, 627.
17. Leung, P. C. W.; Emge, T. J.; Beno, M. A.; Wang, H. H.; Williams, J. M.; Petricek, V.; Coppens, P. J. Am. Chem. Soc. 1984, 106, 7644.