Optical study of oriented double-Se8-ring clusters and luminescent Se2− anions in LTA at extremely high selenium loading density

Optical study of Te8 ring clusters: comparison with density functional theory and a step towards materials design using nanoporous zeolite space

“…3(c)] and the analogous band of Se 8 at ∼112 cm −1 . 12,44,45 The frequency of 64 cm −1 is very close to the calculated frequency of 65.4 cm −1 of the Te 8 A 1 bond-bending mode [Fig. 2(b); 3(b)].…”

“…Computed dipole-allowed electron transitions of Te 8 is similar to that of the E 2 band at 74-76 cm −1 or 77-79 cm −1 of Se 845 and the E 2 band at 153-155 cm −1 of S 8 [Fig.3(c)]. The calculated Te 8 E 2 bondbending mode frequency of 43.8 cm −1 is in good agreement with the observed 46-50 cm −1 band frequencies of LTA-Te.…”

“…2(a)], the diameter of the ring, including the van der Waals radius of ∼0.2 nm of the Te atom, is ∼1 nm, which is slightly smaller than the LTA large cavity diameter. Therefore, one can expect that the Te 8 ring is slightly shifted from the cavity center along the 4-fold LTA axis similar to the S 8 and Se 8 rings 12,44,45 but not as much as in the cases of S 8 and Se 8 . This should cause Te 8 symmetry reduction from D 4d at least to C 4v [Fig.…”

“…3(a)) similar to the polarization-orientation Raman study of LTA with sulphur LTA-S 12 and LTA with selenium LTA-Se. 12,44,45 Experimentally, we rotated the LTA-Te crystals in the ab plane with incident and scattered light polarizations (1) parallel and (2) perpendicular to each other. The procedure was described in detail earlier.…”

Molecular-Level Insights into Efficient Immobilization of Gas-Phase Elemental Mercury by a Selenium Cluster-Functionalized Carbon Surface: A DFT Study

“…The surface of selenium-functionalized activated carbon was constructed by depositing cluster Se n ( n ≤ 8) onto the carbon’s defects. Due to the tendency of Se atoms to spontaneously aggregate into multiple clusters, we have compiled a list of the most common forms of Se clusters based on prior research, − and the corresponding optimized configurations are shown in Figure . Clusters of chalcogene are distinguished by their ability to form chains and rings of various sizes and configurations.…”