A DFT study on ternary compounds of GaAlAs and InAlAs nanoclusters |
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| Affiliation: | 1. Institute of Nano Science and Nano Technology, University of Kashan, P.O. Box 87317-51167, Kashan, Islamic Republic of Iran;2. Department of Chemistry, University of Zabol, P. O. Box 98615-538, Zabol, Islamic Republic of Iran;1. School of Chemistry and Environment, South China Normal University, Guangzhou 510006, PR China;2. School of Information and Optoelectronic Science and Engineering, South China Normal University, Guangzhou 510006, PR China;1. Wuhan National High Magnetic Field Center and School of Physics, Huazhong University of Science & Technology, 1037 Luoyu Road, Wuhan, 430074, People''s Republic of China;2. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai, 200083, People''s Republic of China;1. Faculty of Science, Fayoum University, 63514 Fayoum, Egypt;2. National Research University, MPEI, Krasnokazarmennaya 14, Moscow 111250, Russian Federation;3. Center for High Pressure Science and Technology Advanced Research, 1690 Cailun Rd., Shanghai, 201203, China;1. Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, China |
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| Abstract: | The realistic structures such as hexagonal ring, hexagonal sheet, ladder and cube isomers of GaAlAs and InAlAs are designed and optimized using density functional theory. The hexagonal ring structure is found to be more stable from the calculated energy. The dipole moments of GaAlAs and InAlAs nanoclusters are reported and hexagonal ring of GaAlAs and ladder structure of InAlAs nanoclusters are found to have a high dipole moment. The point symmetry of GaAlAs and InAlAs nanoclusters has either C1 or Cs symmetry. The HOMO–LUMO gap provides an insight into the transition of the electron for different isomers of GaAlAs and InAlAs clusters. The electron density depends on the geometry of the cluster. The electronic properties are discussed in terms of ionization potential and electron affinity. The hexagonal sheet isomer has the high value of IP and EA due to its geometry. The cube structured GaAlAs and InAlAs nanoclusters have the highest binding energy. The embedding energy is found to be low for GaAlAs and InAlAs hexagonal sheet isomers. The vibrational studies identify the stable clusters of GaAlAs and InAlAs nanoclusters. The result of the present work will give insight into tailoring and improving the electronic properties of GaAlAs and InAlAs nanoclusters which find their importance in optoelectronic devices. |
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| Keywords: | GaAlAs InAlAs Clusters Isomers Binding energy Embedding energy |
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