Search
Now showing items 1-4 of 4
Supersalts Na2AlX5 (X = F, Cl): Quantum Chemical Study of the Structure, Vibration Spectra and Thermodynamic Properties
(Current Journal of Applied Science and Technology, 2017-06-27)
Theoretical investigation, prediction and design of novel supersalts Na2AlX5 (X = F, Cl) have been performed. The formation of the supersalts was considered through association reactions between different building blocks: ...
Structure and thermodynamic properties of positive and negative cluster ions in saturated vapour over barium dichloride
(Taylor & Francis online, 2013-03-13)
Geometrical structure, vibration spectra, and enthalpies of dissociation have been investigated for the ions BaCl3−, Ba2Cl3+, Ba3Cl5+, and Ba4Cl7+ which were detected earlier in the saturated vapour over BaCl2. Quantum ...
Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals
(Springer Nature Switzerland AG., 2020-03-20)
Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH3NH3SnI3 amongst others ...
Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study
(Springer Nature Switzerland AG., 2021-04-17)
The orthorhombic phase of guanidinium tin halide perovskites C(NH2)3SnX3, X = Cl, Br, I has been studied by quantum chemical method. The lattice parameters are optimized to obtain the minimum energy using the density ...