Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Discipline
Articles 1 - 3 of 3
Full-Text Articles in Physical Sciences and Mathematics
Theoretical Investigations Of Pt_3x (X = Al, Sc, Hf, Zr) Ground State, Adewumi Isaac Popoola, Lesley Heath Chown, Lesley Alison Cornish
Theoretical Investigations Of Pt_3x (X = Al, Sc, Hf, Zr) Ground State, Adewumi Isaac Popoola, Lesley Heath Chown, Lesley Alison Cornish
Turkish Journal of Physics
The electronic structure of Pt_3X compounds showed that Pt_3Hf and Pt_3Zr were more stable for the D0_{24} structure, rather than L1_2. The compound Pt_3Al was predicted to be the hardest and most ductile, but not with the L1_2 structure at ground state. The density of states showed that Pt_3Hf, Pt_3Zr, and Pt_3Al can be stabilized to the L1_2 phase with suitable element addition. All calculations were done within the density functional theory framework.
Nature Of Second-Order Nonlinear Optical Response In Phthalocyanine Derivatives: A Density Functional Theory Study, Chiming Wang, Chao Chen, Qingqi Zhang, Dongdong Qi, Jianzhuang Jiang
Nature Of Second-Order Nonlinear Optical Response In Phthalocyanine Derivatives: A Density Functional Theory Study, Chiming Wang, Chao Chen, Qingqi Zhang, Dongdong Qi, Jianzhuang Jiang
Turkish Journal of Chemistry
Density functional theory was employed to investigate a series of phthalocyanine derivatives, discovering the limitation when the expansion of the conjugated system was employed to improve the hyper-Rayleigh scattering response coefficient. Furthermore, an unusually C_{\infty v}-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses (\beta_{HRS}) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic \beta_{HRS} value along with an increase in incident light energy.
A Combined First Principles Tddft And Experimental Study On The Uv-Vis Spectra Properties Of M(P-Nitrophenyl Azo Resorcinol)_3 Complexes (M: Fe, Cr), Tuğba Ari̇fi̇oğlu, Meli̇s Efeçinar, Nuray Şatiroğlu
A Combined First Principles Tddft And Experimental Study On The Uv-Vis Spectra Properties Of M(P-Nitrophenyl Azo Resorcinol)_3 Complexes (M: Fe, Cr), Tuğba Ari̇fi̇oğlu, Meli̇s Efeçinar, Nuray Şatiroğlu
Turkish Journal of Chemistry
UV-Vis absorption data of p-nitrophenyl azo resorcinol (Magneson I) and its 2 Fe(III) and Cr(III) complexes were investigated both experimentally and theoretically. The geometries were optimized at BP86/TZVP level. The most stable spin states were computed as doublet and quartet for Fe(magneson)_3 and Cr(magneson)_3 complexes, respectively. Time-dependent density functional theory (TDDFT) was employed to explore the absorption spectra properties, whereas the solvent effects were taken into account using the polarizable continuum model (PCM). The M06, B3LYP, and PBE0 hybrid functionals together with TZVP/LANL2TZ basis sets were used for comparing the results with experimental data. The theoretical analysis of electronic structure …