2020/06/24 by V. S. Gurin, Gurin, V. S.
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.2006.14003
12 pages including 2 figures
arxiv created 2020/06/24 · arxiv updated 2020/06/26
A series of the cadmium selenide magic size clusters with the cores of Cd8Se13 terminated with H- and N-containing ligands are calculated at the DFT level with different functionals and ECP basis sets. The optimum functional was selected on the basis of calculation for diatomic CdSe and other smallest clusters with available experimental data and the higher-level calculations. Optical absorption spectra are simulated through the TDDFT method. The results on the ligand effects are in consistence with experimental data for the magic size clusters produced in pyridine medium.