2018/11/30 by В. С. Гурин, Valerij S. Gurin, Gurin, Valerij S.
Engineering · Materials Science · Physics and Astronomy · #Atomic and Molecular Clusters (physics.atm-clus) #Chalcogenide Semiconductor Thin Films #Crystal Structures and Properties #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Phase-change materials and chalcogenides #Quantum Dots Synthesis And Properties #cond-mat.mes-hall #physics.atm-clus
paper · pdf · doi:10.48550/arxiv.1812.00787
5 pages, incl. 2 figures
arxiv created 2018/11/30 · openalex publication_date 2018/11/30 · arxiv updated 2018/12/04 · openalex created_date 2022/08/01 · openalex updated_date 2026/07/28
A series of the lead chalcogenide clusters PbnXn (X=S,Se; n=4,8,16,32) with structures as fragments of the bulk crystalline lattice are calculated at DFT level with B3LYP functional and ECP basis set. Optical absorption spectra are simulated through the TDDFT method. The results are in consistence with experimental data PbS and PbSe for magic size clusters of this size range.