Structural and thermal properties of H6Ta2O17

Kojal, N.; Javec, S.

doi:10.56053/7.2.309

Cited by 26 publications

(4 citation statements)

References 10 publications

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“…In general, Schiff bases or metal complexes exert their effects by inhibiting enzymes, enhancing lipophilicity, interacting with biomolecules, arresting the cell cycle, and altering cell membrane functions [ 72 ]. For example, many metal complexes of the quinolone group of some antibiotics are reported to possess enhanced activity compared to antibiotics alone [ 73 ] and suggest potential avenues for further improvement [ 74 , 75 , 76 , 77 , 78 , 79 , 80 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Characterization, and DFT Calculations of a New Sulfamethoxazole Schiff Base and Its Metal Complexes

et al. 2023

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A new Schiff base, 4-((1E,2E)-3-(furan-2-yl)allylidene)amino)-N-(5-methylisoxazol-3-yl) benzene-sulfonamide (L), was synthesized by thermal condensation of 3-(2-furyl)acrolein and sulfamethoxazole (SMX), and the furan Schiff base (L) was converted to a phenol Schiff base (L’) according to the Diels–Alder [4 + 2] cycloaddition reaction and studied experimentally. The structural and spectroscopic properties of the Schiff base were also corroborated by utilizing density functional theory (DFT) calculations. Furthermore, a series of lanthanide and transition metal complexes of the Schiff base were synthesized from the nitrate salts of Gd, Sm, Nd, and Zn (L1, L2, L3, and L4), respectively. Various spectroscopic studies confirmed the chemical structures of the Schiff-base ligand and its complexes. Based on the spectral studies, a nine-coordinated geometry was assigned to the lanthanide complexes and a six-coordinated geometry to the zinc complex. The elemental analysis data confirmed the suggested structure of the metal complexes, and the TGA studies confirmed the presence of one coordinated water molecule in the lanthanide complexes and one crystalline water molecule in the zinc complex; in addition, the conductivity showed the neutral nature of the complexes. Therefore, it is suggested that the ligand acts as a bidentate through coordinates to each metal atom by the isoxazole nitrogen and oxygen atoms of the sulfur dioxide moiety of the SMX based on FTIR studies. The ligand and its complexes were tested for their anti-inflammatory, anti-hemolytic, and antioxidant activities by various colorimetric methods. These complexes were found to exhibit potential effects of the selected biological activities.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Characterization, and DFT Calculations of a New Sulfamethoxazole Schiff Base and Its Metal Complexes

et al. 2023

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“…For KZnP, the curve shows multiple peaks of conductivity highest being 8453.14 ohm −1 cm −1 at 3.225 eV, then it decreases presenting several small peaks until reaching a minimum value, 663.30 ohm −1 cm −1 , then the curve goes back up reaching a peak of 5804.91 ohm −1 cm −1 that is relatively smaller to highest one, then it decreases gradually until stabilizing towards 307.80 ohm −1 cm −1 . To highlight the importance of various factors in achieving optoelectronic studies, it has suggested potential avenues for further improvement [47][48][49][50][51][52][53].…”

Section: Conductivitymentioning

confidence: 99%

Investigation of optoelectronic properties of half-Heusler KZnN and KZnP compounds

Azzi,

Belkharroubi,

Ramdani

et al. 2023

Rev. Mex. Fís.

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This is to investigate the structural, mechanical, electronic and optical properties of half-Heusler KZnN and KZnP compounds. The ab initio method based on density functional theory is employed. The study of structural properties has allowed us to verify the cubic structure type I that is the most stable among the three possible atomic arrangements for the two half-Heusler compounds. The mechanical stability is checked, since the calculated elastic constants obey the stability criteria of cubic. Our calculations have demonstrated that KZnN is a ductile material that is considerably stiffer than KZnP, which exhibits brittleness. The obtained results for the electronic properties with mBJ-GGA approximation reveal a semiconductor behavior with a band gap along Γ as estimated at 0.3 eV and 0.9 eV for KZnN and KZnP compounds, respectively. In addition, the optical properties have been studied by analyzing the variation of different parameters such as dielectric function, refractive index, reflectivity, absorption coefficient and conductance as a function of photon’s energy for a wide range; 0 - 40 eV. The origin of peaks in the optical spectra is determined in terms of calculated energy band structures. This work has predicted strong absorption in the ultraviolet field.

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“…The exchange correlation energy/potential functionals that are commonly used include the local spin density approximation (LSDA), the LSDA + USIC, the spin-Perdew–Burke–Ernzerhof generalized gradient approximation (PBE–GGA), the PBE–GGA + USIC, the PBESol, and the PBESol + U. − The ternary arsenide zintl phases have strong electrical properties, mainly contributed by the As-p states calculated from the electronic structure combined with Boltzmann theory for transport phenomena using the pseudo-potential plane-wave method with GGA–PBEsol, which accurately predicted the equilibrium lattice and positional parameters. , Research on laves-phase PrFe 2 and PrRu 2 compounds exhibits superconductivity with critical temperatures of 550 and 580 K, respectively, calculated by using the GGA–PBESol + U approximation to address the f states of Pr atoms and the d states of Fe and Ru atoms . The lead halide double perovskites have demonstrated potential as a material for thermal conductivity at both high and low temperatures.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Ramaraj,

SKS,

Zhang

et al. 2023

J. Phys. Chem. C

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We study the effects of Fe doping on the structural, electronic conductivity, elastic constants, and thermal conductivity of Sn 1−x Fe x O 2 (0 ≥ x ≤ 1) oxides by orbital hybridization as a consequence of charge remuneration of Fe 2+ /Fe 3+ and charge transfer using density functional theory calculations. We derive an effective spin-pseudospin Hamiltonian (H effective ) on the subspace of states with separately involved t 2g orbitals at each Fe site and visualize the combined atomic orbitals to form various molecular orbitals. Here, we determined that the mixed-valence electrons empowered by Fe 2+ −O 2− −Fe 3+ pairings in higher concentrations prevail through the double exchange-coupled pair. Specifically, we examined the oxygen positional parameters, average bond length, octahedral distortion, electronic structure, bulk modulus, shear modulus, Young's modulus, Poisson ratio, and thermal conductivity, which were significantly affected by the concentrations of x (0, 0.1, 0.3, 0.5, 0.7, 0.9, and 1), leading to negative shear and Young's moduli, a large Gruneisen parameter, and a lower Debye temperature. We estimate an ultralow thermal conductivity for Sn 1−x Fe x O 2 of around 0.002−1.5 W m −1 K −1 at 300 K. We also found that fixations of the 0.5 and 0.3 dopants lead to ultralow thermal conductivity. The electronic structure of SnO 2 is 3.582 eV, and the maximum valence band is composed of the O-2p and Sn-5p states, while the conduction band minimum is between the O-2p and Sn-5s states. Fe doping modulates the bond strengths in Sn 1−x Fe x O 2 by introducing intermediate energy levels and increasing the degree of hybridization of the Fe-d, Sn-p, and O-p electron states. The reduced thermal conductivity at ambient temperature makes the material an effective candidate for use in thermal management materials and optoelectronic devices.

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Structural and thermal properties of H6Ta2O17

Cited by 26 publications

References 10 publications

Synthesis, Characterization, and DFT Calculations of a New Sulfamethoxazole Schiff Base and Its Metal Complexes

Synthesis, Characterization, and DFT Calculations of a New Sulfamethoxazole Schiff Base and Its Metal Complexes

Investigation of optoelectronic properties of half-Heusler KZnN and KZnP compounds

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

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