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26 April 2018 Influence of bending of monoatomic copper chains with 10 and 22 atoms on their absorbance spectra: TD-DFT calculations
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The aim of the work is the investigation of bending on the properties of hypothetical one-atom-thick copper clusters (CC) (with 10 and 22 atoms). Time-dependent density functional theory with PBE0 functional and lanl2dz basis set were used for all calculations. The bending was performed by changing angle between copper atoms from 180° to 144° and 163.7° (2° step size) for CC with 10 and 22 atoms, correspondingly. The dependences of absorbance spectra in UVvisible-NIR range (400-2000 nm range) and various energetic characteristics (final energy, chemical potential, and binding energy) on bending angle were investigated. Non-bended (linear) clusters were assigned as references. First, absorbance spectra of all CC contain interband transitions (3d→4sp) in UV-visible range (below 600 nm). Linear configuration of CC also contain intensive absorbance band in NIR region (at 900 and 1700 nm for CC with 10 and 22 atoms) which is associated with 4s electron oscillations along clusters (longitudinal transitions). Significant dumping of low energy 4s transitions (HOMO→LUMO) and interband transitions in the range 600‒500 nm was observed during the bending of CC. Obtained results are in agreement with experimental results for 2D copper nanostructures from literature. We explain such influence of bending by formation merging 4s orbitals which form new 4s oscillations in-plane of bending (in the case of ring-like CC – diametral oscillations). An influence of bending on energy, stability, and chemical potential (Fermi level) of CC was also investigated and discussed.
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Alexey V. Markin, Alexander A. Skaptsov, and Natalia E. Markina "Influence of bending of monoatomic copper chains with 10 and 22 atoms on their absorbance spectra: TD-DFT calculations", Proc. SPIE 10716, Saratov Fall Meeting 2017: Optical Technologies in Biophysics and Medicine XIX, 1071623 (26 April 2018);

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