Yayınlanmış 1 Ocak 2003 | Sürüm v1
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Structural and electronic properties of novel nanoscale C4nS4n molecules

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Açıklama

We have designed novel ring molecules, C4S4n, which contain only carbon and sulfur atoms and performed Density Functional Theory (DFT) calculations on C4nS4n for n = 4,6,8. We have also done Hartree-Fock (HF) calculations on C24S24 and compared HF and DFT results for C24S24. DFT calculations showed that the minimum energy (optimized) geometries of neutral C4nS4n molecules have D-nh symmetry for n = 4,6,8. However, for (C24S24)(Q) molecules with Q = +1, +2, DFT geometry optimizations lead to the structures with the point group symmetry to C-2, C-2v and D-2h for (C24S24)(+), (C24S24)(2+) (singlet state) and (C24S24)(2+) (triplet state), respectively. Large structural differences between HF and DFT results for (C24S24)(+) indicate the importance of electron correlation effects for these molecules. It is also found that the triplet state of (C24S24)(2+) has lower energy. (C) 2003 Elsevier B.V. All rights reserved.

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