Sn20H20GeometryVibrational spectraOptimized geometries, HOMO鈥揕UMO gaps, vertical ionization potentials and electron affinities are obtained using HF, and B3LYP methods with 6-311G** basis set for C20H20, Si20H20 and Ge20H20. For germanium and tin analogues, B3LYP calculations are performed ...
growth patterns appear between small-sized(n = l～11) Ag-doped germanium clusters and relative larger-sized(n=12～17) Ag-doped germanium clusters.For the most stable structures of AgGe_n(n = 12～17) clusters,the Ag atom would be completely surrounded by Ge atoms to form Ag-encapsulated ...
The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets for optimized geometry. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation ...
Electronic structure analysis indicates that the energy gap of Zn@Si-20 cage is raised to the higher value which means the reactivity of new structure is decreased. In continue the stability of hydrogenated SinHn cages is also considered. On the basis of geometry optimization, the most stable ...
On the other hand, the effects of gate configuration on charge mobility were also studied for FETs based on monolayer MoS2. Top-gated geometry allows for a lower turn-on voltage, and the integration of multiple devices on the same substrate. Top gate configuration also had the effect of ...