Geometries and stabilities of Si8clusters
β Scribed by H. Kupka; K. Jug
- Publisher
- Springer
- Year
- 1989
- Tongue
- English
- Weight
- 613 KB
- Volume
- 13
- Category
- Article
- ISSN
- 1434-6060
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The host Ga n ΓΎ 1 and doped Ga n Nb (n ΒΌ 1-9) clusters with several spin configurations have been systematically investigated by a relativistic density functional theory (DFT) with the generalized gradient approximation. The optimized equilibrium geometries tend to prefer the close-packed configurat
The stabilities Be,, and B,l clusters (4 5 n 5 8) based on the vibrational analysis were investigated by ab initio MO calculations. The computations were performed by using a 3-21G basis set at the R(U)HF level and at the R(U)MP4 level with the HF optimized structures. Spin-multiplicities were also
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