Electronic and structural trends in small GaAs clusters |
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Affiliation: | 1. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc, tř. 17, listopadu 12, 771 46 Olomouc, Czech Republic;2. Department of Pharmacology, Faculty of Medicine and Dentistry, Palacký University Olomouc, Hněvotínská 3, 775 15 Olomouc, Czech Republic;1. Department of Botanical and Environmental Sciences, Guru Nanak Dev University, Amritsar 143005, Punjab, India;2. Department of Microbiology, D.A.V University, Sarmastpur, Jalandhar 144001, Punjab, India;3. Department of Chemical Engineering, D.A.V University, Sarmastpur, Jalandhar 144001, Punjab, India;4. Department of Zoology, Guru Nanak Dev University, Amritsar 143005, Punjab, India;5. Biology Department, College of Science and Humanities, Prince Sattam bin Abdulaziz University (PSAU), Alkharj, Saudi Arabia;6. Department of Botany, GDC Pulwama, 192301, Jammu and Kashmir, India |
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Abstract: | Using the Hartree-Fock method followed by second-order perturbation theory, the structural and electronic properties of the GanAsm (n + m ⪯ 8) clusters and its positive and negative ions are examined. The ground state structures are obtained through geometry optimization calculations without spatial symmetry constraints. Electronic and structural properties are then calculated. In particular it is verified an alternating behavior in the ionization potential beyond three-atom clusters. A structural pattern is noticed where the embryonic forms of these clusters are observed to present highly symmetrical configurations formed by the central As atoms. The Ga atoms appear at positions that enhance a hybridization and chemical ordering which tends to that presented by the bulk. The change for a layer-type structure is observed to occur already in the eight-atom stoichiometric cluster. A theoretical explanation of previously obtained mass spectrometry results is suggested. |
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