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Electronic Structure and Optical Transitions of Au20−XCuX Nanoclusters

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Gold nanoclusters are promising for photothermal therapy, radiotherapy and cancer cell imaging. We have performed a first-principles study to evaluate the electronic and optical properties of Au7, Au13, Au19, Au20, and Au20−XCuX clusters. We have employed the Perdew–Burke–Ernzerhof form of generalized gradient approximation in the frame work of density functional theory. Calculations have been carried out in different configurations. With increasing Cu atoms, the HOMO–LUMO gap of Au20−XCuX clusters is decreased due to the increase of electronic states in the HOMO. The results of imaginary part of the dielectric function indicate that the optical transition between HOMO and LUMO has shifted to the low energy range as the Cu atoms increase. The Au and Au20−XCuX clusters show tunable optical properties.


Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2010.2917

Publication date: November 1, 2010

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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