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![[Figure 5]](vp3047fig5mag.jpg)
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Figure 5
Calculated band structures of BETS2AuX2 (X = Br and Cl; 298 K; an extended Hückel tight-binding method). A, B, C, C′, D, D′, G, X, Y, Z, M and R indicate (−0.5, 0.38, 0), (0, 0.38, 0), (−0.3, 0.38, 0), (−0.32, 0.38, 0), (−0.3, 0.38, 0.5), (−0.32, 0.38, 0.5), (0, 0, 0), (0.5, 0, 0), (0, 0.5, 0), (0, 0, 0.5), (0.5, 0.5, 0) and (0.5, 0.5, 0.5) in the reciprocal space, respectively. The red and blue bands correspond to valence and conduction bands, respectively. The corresponding figure for BETS2AuCl2 at 97 K is shown in Fig. S7. The Hückel parameters are summarized in Table S5. |
![[Figure 5]](vp3047fig5.jpg)
 | STRUCTURAL CHEMISTRY |
ISSN: 2053-2296
