Computational Design of Germanium-Sesquioxanes Nanobuilding Blocks
A series of germanium-sesquioxanes, e.g., Ge2nO3nH2n (n = 1–6), is designed using density functional theory with the aim of studying their structures, electronic and vibrational properties. Their large HOMO–LUMO gaps, which range from
5.67 to 8.09 eV, indicate an optimal electronic structure for these molecules. The substituent effect is also studied by replacing H atoms with methyl groups. The results of this investigation indicate that methyl substitution decreases the HOMO–LUMO gaps. Infrared spectra of the germanium-sesquioxanes
are also discussed.
Keywords: Density Functional Theory; Electronic Properties; Germanium-Sesquioxanes; Nanobuilding Blocks
Document Type: Research Article
Affiliations: 1: Department of Chemistry and Material Science, Langfang Teachers University, Langfang 065000, People’s Republic of China 2: Management Office of Scientific Research, Langfang Teachers University, Langfang 065000, People’s Republic of China
Publication date: 01 November 2015
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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