HKHLR - HPC Hessen

Rivic, Filip_Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn(+) N (20 N  40), SiN (8  N  22) as well as TDDFT Calculations of SnNAl Clusters

Rivic, Filip_Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn(+) N (20 N  40), SiN (8  N  22) as well as TDDFT Calculations of SnNAl Clusters

Rivic, Filip_Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn(+) N (20 N  40), SiN (8  N  22) as well as TDDFT Calculations of SnNAl Clusters
Caption

Figure 1: Selected Sn+N structural isomers stressing the quasi–spherical–to–prolate transition observed for this size regime. Relative energies in eV on the PBE0/cc-pVTZ-PP level of theory are given in bold letters, while LC-ωPBEh/def2-TZVPP results are shown in parantheses. The simulated optical spectra showing the absorption cross section σ as a function of the photon energy ћω are given for the Sn+13 isomers, with isomer 13-II stating a stabilized icosahedral configuration with unusualy intense and discrete electronic transitions.

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