Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
Abstract
:1. Introduction
2. Computational Detail
3. Results and Discussion
3.1. Lowest Energy Structures and Growth Pattern
3.2. Relative Stability
3.3. The HOMO-LUMO Gaps
3.4. Charge Transfer in the Ga5X Cluster
3.5. The Molecular Orbitals
3.6. The Density of States
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Isomer | State | Sym | VIP | VEA | η | Egaps | Frequencies | |
---|---|---|---|---|---|---|---|---|
Lowest Frequency | Intensity Vibration | |||||||
Ga5B | 1A1 | C2v | 6.76 | 1.16 | 5.60 | 2.879 | 36(a2) | 543(a1) |
Ga5C | 2A″ | Cs | 6.67 | 1.95 | 4.72 | 1.934 | 15(a″) | 547(a′) |
Ga5N | 1A1 | C2v | 6.44 | 1.56 | 4.88 | 2.241 | 27(b1) | 631(a1) |
Ga5O | 2A′ | Cs | 6.38 | 1.79 | 4.59 | 1.812 | 46(a′) | 449(a′) |
Ga5F | 1A′ | Cs | 6.64 | 1.49 | 5.15 | 2.360 | 60(a′) | 424(a′) |
Ga5Al | 3A″ | Cs | 6.70 | 2.13 | 4.57 | 1.874 | 28(a″) | 170(a′) |
Ga5Si | 2A′ | Cs | 6.79 | 2.16 | 4.63 | 1.836 | 18(a″) | 207(a″) |
Ga5P | 1A′ | Cs | 6.88 | 1.68 | 5.2 | 2.387 | 45(a″) | 336(a′) |
Ga5S | 2A′ | Cs | 6.65 | 2.05 | 4.6 | 1.837 | 30(a″) | 289(a′) |
Ga5Cl | 1A′ | Cs | 6.74 | 1.45 | 5.29 | 2.536 | 44(a′) | 274(a′) |
Ga6 | 3A1′ | D3h | 6.70 | 2.12 | 4.58 | 1.889 | 29(a1′) | 115(e′) |
Methods | B | C | N | O | F | Al | Si | P | S | Cl |
---|---|---|---|---|---|---|---|---|---|---|
Hirshfeld | −0.399 | −0.436 | −0.405 | −0.366 | −0.274 | 0.001 | −0.175 | −0.224 | −0.248 | −0.177 |
Mulliken | −0.861 | −1.350 | −1.150 | −0.822 | −0.471 | 0.254 | 0.023 | −0.061 | −0.156 | −0.262 |
NPA | −2.865 | −1.395 | −2.179 | −0.789 | −0.755 | 0.189 | −0.332 | −0.921 | −0.503 | −0.485 |
Bader | −1.282 | −1.816 | −1.673 | −1.343 | −0.773 | 0.350 | −0.371 | −0.857 | −0.974 | −0.591 |
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Hu, Y.; Ji, G.; Yao, Y.; Yuan, J.; Xu, W. Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters. Materials 2018, 11, 552. https://doi.org/10.3390/ma11040552
Hu Y, Ji G, Yao Y, Yuan J, Xu W. Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters. Materials. 2018; 11(4):552. https://doi.org/10.3390/ma11040552
Chicago/Turabian StyleHu, Yanfei, Guangfu Ji, Yachuan Yao, Jiaonan Yuan, and Weisen Xu. 2018. "Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters" Materials 11, no. 4: 552. https://doi.org/10.3390/ma11040552
APA StyleHu, Y., Ji, G., Yao, Y., Yuan, J., & Xu, W. (2018). Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters. Materials, 11(4), 552. https://doi.org/10.3390/ma11040552