Observation of a hybridization energy gap in mixed-valent TmSe

Tin mono selenide (SnSe) with an energy gap of about 1 eV is a potential material for photovoltaic applications. Various authors have studied the structure, electronic and photoelectronic properties of thin films of SnSe grown by various deposition techniques. However, for practical photovoltaic junctions the electrical properties of SnSe films need improvement. We have carried out investigations into the properties of flash evaporated SnSe films. In this paper we report our results on the structure, which plays a dominant role on the electrical properties of thin films by TEM, SEM, and electron diffraction (ED).Thin films of SnSe were deposited by flash evaporation of SnSe fine powder prepared from high purity Sn and Se, onto glass, mica and KCl substrates in a vacuum of 2Ø micro Torr. A 15% HF + 2Ø% HNO3 solution was used to detach SnSe film from the glass and mica substrates whereas the film deposited on KCl substrate was floated over an ethanol water mixture by dissolution of KCl. The floating films were picked up on the grids for their EM analysis.

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Effect of the structural changes on the mechanical properties of the sintered films

JOURNAL OF ADVANCES IN PHYSICS ◽

10.24297/jap.v12i1.168 ◽

2016 ◽

Vol 12 (1) ◽

pp. 4141-4144

Author(s):

Garima Jain

Keyword(s):

Crystallite Size ◽

Lattice Constant ◽

Structural Changes ◽

Structural Investigation ◽

Energy Gap ◽

Lattice Parameter ◽

Metal Chalcogenides ◽

Optical Energy Gap ◽

Tin Telluride ◽

Physical Quantities

Polycrystalline films of tin telluride were prepared by sintering technique. The structural investigation of the films with different thicknesses enables to determine lattice parameter, crystallite size and strain existing in the films. The XRD traces showed that strain was tensile in nature. The crystallite size increases with thickness while strain decreases. Higher the value of tensile strain, larger is the lattice constant. The optical energy gap shows a descending nature with increasing strain and so with the lattice constant. Such an attempt made to delve into interdependence of basic physical quantities helps to explore the properties of SnTe and utilize it as an alternative to heavy metal chalcogenides in various technological applications. Â

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Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

10.26434/chemrxiv.8425367.v1 ◽

2019 ◽

Author(s):

Jose Julio Gutierrez Moreno ◽

Marco Fronzi ◽

Pierre Lovera ◽

alan O'Riordan ◽

Mike J Ford ◽

...

Keyword(s):

Density Functional ◽

Water Adsorption ◽

Chemical Potential ◽

Energy Gap ◽

Molecular Water ◽

Structure Stability ◽

Ambient Conditions ◽

Rutile Structure ◽

The Stability ◽

The One

Interfacial metal-oxide systems with ultrathin oxide layers are of high interest for their use in catalysis. In this study, we present a density functional theory (DFT) investigation of the structure of ultrathin rutile layers (one and two TiO2 layers) supported on TiN and the stability of water on these interfacial structures. The rutile layers are stabilized on the TiN surface through the formation of interfacial Ti–O bonds. Charge transfer from the TiN substrate leads to the formation of reduced Ti3+ cations in TiO2. The structure of the one-layer oxide slab is strongly distorted at the interface, while the thicker TiO2 layer preserves the rutile structure. The energy cost for the formation of a single O vacancy in the one-layer oxide slab is only 0.5 eV with respect to the ideal interface. For the two-layer oxide slab, the introduction of several vacancies in an already non-stoichiometric system becomes progressively more favourable, which indicates the stability of the highly non-stoichiometric interfaces. Isolated water molecules dissociate when adsorbed at the TiO2 layers. At higher coverages the preference is for molecular water adsorption. Our ab initio thermodynamics calculations show the fully water covered stoichiometric models as the most stable structure at typical ambient conditions. Interfacial models with multiple vacancies are most stable at low (reducing) oxygen chemical potential values. A water monolayer adsorbs dissociatively on the highly distorted 2-layer TiO1.75-TiN interface, where the Ti3+ states lying above the top of the valence band contribute to a significant reduction of the energy gap compared to the stoichiometric TiO2-TiN model. Our results provide a guide for the design of novel interfacial systems containing ultrathin TiO2 with potential application as photocatalytic water splitting devices.

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Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies

Current Molecular Medicine ◽

10.2174/1566524019666190509102620 ◽

2019 ◽

Vol 19 (6) ◽

pp. 419-433 ◽

Cited By ~ 1

Author(s):

Siyamak Shahab ◽

Masoome Sheikhi ◽

Liudmila Filippovich ◽

Evgenij Dikusar ◽

Anhelina Pazniak ◽

...

Keyword(s):

Density Functional ◽

Energy Gap ◽

Experimental Studies ◽

Antioxidant Property ◽

Nbo Analysis ◽

Antioxidant Potential ◽

Functional Theory ◽

Homo And Lumo ◽

Intramolecular Hydrogen ◽

Activity Mechanism

: In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. Methods and Results: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

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Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

Letters in Organic Chemistry ◽

10.2174/1570178617666210108114822 ◽

2021 ◽

Vol 17 ◽

Author(s):

Siyamak Shahab ◽

Masoome Sheikhi ◽

Mehrnoosh Khaleghian ◽

Marina Murashko ◽

Mahin Ahmadianarog ◽

...

Keyword(s):

Carbon Monoxide ◽

Gas Phase ◽

Density Functional ◽

Energy Gap ◽

Adsorption Effect ◽

Chemical Shift Tensors ◽

Solvent Water ◽

Donor And Acceptor ◽

Before And After ◽

Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

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Spectroscopic investigations and DFT studies of synthesized 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate a novel conjugate of gallic acid

Letters in Organic Chemistry ◽

10.2174/1570178617999200818205347 ◽

2020 ◽

Vol 17 ◽

Author(s):

Sangeeta Srivastava ◽

Nadeem Ahmad Ansari ◽

Sadaf Aleem

Keyword(s):

Gallic Acid ◽

Density Functional ◽

Energy Gap ◽

Basis Set ◽

Major Constituent ◽

Orbital Energy ◽

Reactivity Descriptors ◽

Homo And Lumo ◽

Electrophilic Reactivity ◽

Global And Local

: Gallic acid is abundantly found in amla (Phyllanthus emblica), a deciduous of the family phyllanthaceae. Gallic acid, the major constituent of the plant was methylated to 3,4,5 trimethoxy gallic acid, which then underwent steglich esterification first with paracetamol and then with 4-hydroxy acetophenone to yield 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate “respectively”. 1H NMR, 13C NMR, UV, FT-IR and mass spectroscopy were used to characterize the synthesized compounds. Density functional theory (B3YLP) using 6-31G (d,p) basis set have been used for quantum chemical calculations. AIM (Atom in molecule) approach depicted weak molecular interactions within the molecules whereas the reactive site and reactivity within the molecule were examined by global and local reactivity descriptors. The HOMO and LUMO energies and frontier orbital energy gap were calculated by time dependant DFT approach using IEFPCM model. Small value for HOMO–LUMO energy gap indicated that easier charge transfer occurs within compound 4. The nucleophilic and electrophilic reactivity were determined by MEP (molecular electrostatic potential) experiment. Polarizability, dipole moment, and first hyperpolarizability values were calculated to depict the NLO (nonlinear optical) property of both the synthesized compounds. The antimicrobial activity was also carried out and broad spectrum antibacterial activity against several strains of bacteria and certain unicellular fungi were exhibited by synthesized compound 3.

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Kinetic Studies of [4n+2]π-Thermal Cyclodimerization of 1-(3-Pyridazinyl)-3-oxidopyridinium Betaines

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19921951 ◽

1992 ◽

Vol 57 (9) ◽

pp. 1951-1959 ◽

Cited By ~ 2

Author(s):

Madlene L. Iskander ◽

Samia A. El-Abbady ◽

Alyaa A. Shalaby ◽

Ahmed H. Moustafa

Keyword(s):

Energy Gap ◽

Activation Parameters ◽

Kinetic Studies ◽

Cyclic Transition ◽

Concerted Mechanism ◽

First Order ◽

Thermodynamic Activation Parameters ◽

Cyclic Transition State ◽

Complete Dissociation ◽

Homo Lumo

The reactivity of the base induced cyclodimerization of 1-(6-arylpyridazin-3-yl)-3-oxidopyridinium chlorides in a pericyclic process have been investigated kinetically at λ 380 nm. The reaction was found to be second order with respect to the liberated betaine and zero order with respect to the base. On the other hand dedimerization (monomer formation) was found to be first order. It was shown that dimerization is favoured at low temperature, whereas dedimerization process is favoured at relatively high temperature (ca 70 °C). Solvent effects on the reaction rate have been found to follow the order ethanol > chloroform ≈ 1,2-dichloroethane. Complete dissociation was accomplished only in 1,2-dichloroethane at ca 70 °C. The thermodynamic activation parameters have been calculated by a standard method. Thus, ∆G# has been found to be independent on substituents and solvents. The high negative values of ∆S# supports the cyclic transition state which is in favour with the concerted mechanism. MO calculations using SCF-PPP approximation method indicated low HOMO-LUMO energy gap of the investigated betaines.

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Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies

Molecules ◽

10.3390/molecules25245970 ◽

2020 ◽

Vol 25 (24) ◽

pp. 5970

Author(s):

Nabil Al-Zaqri ◽

Mohammed Suleiman ◽

Anas Al-Ali ◽

Khaled Alkanad ◽

Karthik Kumara ◽

...

Keyword(s):

Density Functional ◽

Energy Gap ◽

Structural Parameters ◽

Population Analysis ◽

Xrd Analysis ◽

X Ray Diffraction ◽

Optical Energy Gap ◽

Functional Theory ◽

Reactivity Descriptors ◽

Td Dft

The exo⇔endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp2–sp2 single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parameters results were matched with the X-ray diffraction (XRD) crystallographic parameters. XRD analysis showed that the exo-isomer was structurally favored and was also considered as the kinetically preferred isomer, while several hydrogen-bonding interactions detected in the crystal lattice by XRD were in good agreement with the Hirshfeld surface analysis calculations. The molecular electrostatic potential, Mulliken and natural population analysis charges, frontier molecular orbitals (HOMO/LUMO), and global reactivity descriptors quantum parameters were also determined at the B3LYP/6-311G(d,p) level of theory. The computed electronic calculations, i.e., TD-SCF/DFT, B3LYP-IR, NMR-DB, and GIAO-NMR, were compared to the experimental UV–Vis., optical energy gap, FTIR, and 1H-NMR, respectively. The thermal behavior of 2,5-dimethoxybenzaldehyde was also evaluated in an open atmosphere by a thermogravimetric–derivative thermogravimetric analysis, indicating its stability up to 95 °C.

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