Correction for 'A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6-27, 30) functional nanomaterials' by Run-Ning Zhao et al., Phys. Chem.
View Article and Find Full Text PDFThe geometries and electronic properties of (SiB) (n = 6-27, 30) clusters are systematically investigated based on the gradient corrected Perdew-Burke-Ernzerhof exchange-correlation functional. In particular, the (SiB) cage is identified as the most stable nanocluster and (SiB) (n = 6-27, 30) nanocages prefer to have sphere-like geometries. By increasing the (SiB) (n = 6-27, 30) nanocage size, the calculated energy gaps of (SiB) (n = 6-27, 30) nanocages generally decrease and absorption wavelengths of the spectra of (SiB) (n = 6-27, 30) nanoclusters are elongated.
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