Ekincioglu, Yavuz

This study examines the adsorption properties of C2H4, F2, HCl, and H2S gases on 2PANI using density functional theory (B3LYP/6-311++G(d,p)). Adsorption energies follow the order: 2PANI-HCl > 2PANI-H2S > 2PANI-C2H4 > 2PANI-F2 including the BSSE corrections. Geometry optimizations and topological analyses (electrostatic potential, localized orbital locator and electron localization function) were performed using Multiwfn software. Mulliken charge analysis assessed the sensing potential of 2PANI for each gas. Time-dependent DFT was used to analyze molecular orbitals, reactivity indices, density of states, and UV-Vis spectra, revealing red or blue shifts depending on the gas type. The results confirm that C2H4, F2, HCl, and H2S can be physically adsorbed onto 2PANI. The recovery time and conductivity were evaluated to determine gas sensitivity performance.

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Şentürk, Şükrü; Ekincioğlu, Yavuz; Doğan, Ümit

The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic LinClK (n = 1–6) clusters were studied within the density functional theory. Based on the dissociation energy, second order energy difference and GH-L (HOMO-LUMO gap), the LinClK (n = 2, 4, 6) clusters are more stable. According to their ionization energies, the clusters can be classified as a superalkali. From the NBO analysis, the clusters are excess electron systems. The obtained first static hyperpolarizability (o) values are in the range of 1.56 × 104 − 4.33 × 104 au while the second static hyperpolarizability vary within 2.47 × 106 au to 13.9 × 106 au for the LinClK (n = 1–6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li5ClK is transparent in the deep UV region ( < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials.

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