Theoretical investigation of the surface vibrational modes in germanium nanocrystals

Colloidal synthesis of germanium nanocrystals

In this study, colloidal germanium nanocrystals were synthesized by a simple and novel method, and their optical properties were also studied. Polyvinyl alcohol (PVA) as a surface modifier was used to control the optical properties of colloidal Ge nanocrystals. Fourier transform infrared spectroscopy (FTIR) analysis was performed to identify the various functional groups present in the sample. ...

Microscopic investigation of phonon modes in SiGe alloy nanocrystals

Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin

Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...

The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...

Transverse and longitudinal dynamic modeling of bimorph piezoelectric actuators with investigating the effect of vibrational modes

  Bimorph piezoelectric cantilevered (BPC) actuators have recently received a great deal of attention in a variety of micro-electromechanical systems (MEMS) applications. Dynamic modeling of such actuators needs to be improved in order to enhance the control performance. Previous works have usually taken transv...