Morphology Control of Zirconia Thin Films Prepared Using Photochromic Precursors

2007 ◽  
Vol 350 ◽  
pp. 133-136
Author(s):  
Kaori Nishizawa ◽  
Haruhiko Fukaya ◽  
Takeshi Miki ◽  
Kazuyuki Suzuki ◽  
Kazumi Kato
Keyword(s):  
Thin Films ◽  
Surface Morphology ◽  
Uv Irradiation ◽  
Density Functional ◽  
Dft Calculation ◽  
Precursor Solution ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Precursor Structure ◽  
The Difference

A new photochromic ZrO2 precursor solution was prepared using zirconium tetra-n-butoxide, 4-(phenylazo)benzoic acid and ethyleneglycol monomethylether. The density functional theory (DFT) calculation has identified that the structure of the synthesized precursor molecule changed by UV irradiation. The two kinds of thin films were prepared using the photosensitive ZrO2 precursor solution without and with UV irradiation. The surface morphology of thin films changed by UV irradiation. It was found that the surface morphology of thin films is controlled by the difference of precursor structure introduced by UV irradiation.

Synthesis of a New Photochromic ZrO2 Precursor for Preparation of Functional Thin Films

2006 ◽  
Vol 320 ◽  
pp. 175-178 ◽  
Author(s):  
Kaori Nishizawa ◽  
Haruhiko Fukaya ◽  
Takeshi Miki ◽  
Kazuyuki Suzuki ◽  
Kazumi Kato
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Uv Irradiation ◽  
Density Functional ◽  
Room Temperature ◽  
Dft Calculation ◽  
Precursor Solution ◽  
Peak Position ◽  
Functional Theory ◽  
The Difference

A new photochromic ZrO2 precursor solution was prepared using zirconium tetra-n-butoxide, 4-(phenylazo)benzoic acid and ethyleneglycol monomethylether. The ZrO2 precursor solution was irradiated with ultraviolet light (UV) at room temperature. After that, UV-irradiated precursor solution was irradiated with visible light (Vis) at room temperature. UV-Vis spectra were measured before irradiation, after UV irradiation and Vis irradiation. Changes of UV-Vis spectra indicated that the new ZrO2 precursor including 4-(phenylazo)benzoic acid shows photochromism. The phenomena have synchronized with reversible photoisomerization of 4-(phenylazo)benzoic acid in the precursor. In addition, the difference of peak position originated from Zr-O CT transition between before UV irradiation and after UV irradiation increased with increasing the concentration of 4-(phenylazo)benzoic acid. Furthermore, the optimized structure of the new ZrO2 precursor was derived by density functional theory (DFT) calculation.

Effect of Solute Ta on Grain Refinement of Al-7Si-0.3Mg Based Alloys

2022 ◽  
Vol 327 ◽  
pp. 54-64
Author(s):  
Ivo Spacil ◽  
David Holec ◽  
Peter Schumacher ◽  
Jiehua Li
Keyword(s):  
Grain Refinement ◽  
Density Functional ◽  
Dft Calculation ◽  
Interface Energy ◽  
Special Focus ◽  
Grain Refiner ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Sandwich Configuration ◽  
Scanning Electron

Different Ta concentrations together with stochiometric grain refiner (Al-2.2Ti-1B) in Al-Si-Mg based alloys were investigated with the aim to elucidate grain refinement mechanisms. Post-solidification microstructure was characterised using optical microscopy and scanning electron microscopy (SEM), with a special focus on the Ta-rich layer (more likely to be Al3Ta) on the basal planes (0001) of TiB2. A significant grain refinement was observed by using the solute Ta together with stochiometric grain refiner (Al-2.2Ti-1B). In order to further elucidate the formation of Ta-rich layer on the basal planes (0001) of TiB2, the Density Functional Theory (DFT) calculation were also performed to determine the interface energies of different interfaces and sandwich configurations, including Al (111), Al3Ti (112) and Al3Ta (112) at the interface of TiB2 basal plane (0001). It was found that the interface energy for Ti-terminated TiB2 at the interface throughout all configurations involved in this paper is lower than that for B-terminated TiB2, indicating that Ti-terminated TiB2 is more favourable. It was also found that the Al3Ta configuration yields the same interface energies as the Al3Ti configuration. Furthermore, the interface energy of the sandwich configuration also shows nearly identical values along the TiB2 // Al3Ti and TiB2 // Al3Ta interface energy, strongly indicating that the solute Ti can be fully replaced by the solute Ta.

scholarly journals Theoretical Investigation of Energetic Salts with Pentazolate Anion

Molecules ◽  
2020 ◽  
Vol 25 (8) ◽  
pp. 1783
Author(s):  
Hao-Ran Wang ◽  
Chong Zhang ◽  
Bing-Cheng Hu ◽  
Xue-Hai Ju
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Calculated Density ◽  
The Density Functional Theory ◽  
Energetic Salts ◽  
Vertical Electron Affinity ◽  
The Difference ◽  
Nitrogen Contents ◽  
Experimental Density

Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5−. The vertical electron affinity (VEA) of the cations and vertical ionization potential (VIP) of the anions for 135 energetic salts and some cyclo-N5− salts were calculated by the density functional theory (DFT). The magnitudes of VEA and VIP, and their matchability were analyzed. The results based on the calculations at the B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVTZ levels indicate that there is an excellent compatibility between cyclo-N5− and cation when the difference between the VEA of cation and the VIP of cyclo-N5− anion is −2.8 to −1.0 eV. The densities of the salts were predicted by the DFT method. Relationship between the calculated density and the experimental density was established as ρExpt = 1.111ρcal − 0.06067 with a correlation coefficient of 0.905. This regression equation could be in turn used to calibrate the calculated density of the cyclo-N5− energetic salts accurately. This work provides a favorable way to explore the energetic salts with excellent performance based on cyclo-N5−.

scholarly journals DFT Calculation on the Electronic Structure and Optical Properties of InxGa1-xN Alloy Semiconductors

2019 ◽  
Vol 26 (2) ◽  
pp. 127-132
Author(s):  
Xuewen WANG ◽  
Wenwen LIU ◽  
Chunxue ZHAI ◽  
Jiangni YUN ◽  
Zhiyong ZHANG
Keyword(s):  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Density Functional ◽  
Dft Calculation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Photoelectric Performance ◽  
The Density Functional Theory ◽  
Alloy Semiconductors

Using the density functional theory (DFT) of the first principle and Generalized gradient approximation method, the electronic structures and optical properties of the InxGa1-xN crystals with different x (x = 0.25, 0.5, 0.75, 1) have been calculated in this paper. The influence of the electronic structure on the properties has been analyzed. Then the influence of doping quantity on the characteristics has been summarized, which also indicates the trend of complex dielectric function, absorption spectrum and transitivity. With the increase of x, the computational result shows that the optical band gap (i.e.Eg) of the InxGa1-xN crystal tends to be narrow, then the absorption spectrum shifts to the low-energy direction. And the Fermi energy slightly moves to the bottom of conduction band which would cause the growth of conductivity by increasing x. In a word, the InxGa1-xN compound can be achieved theoretically the adjustable Eg and photoelectric performance with x, which will be used in making various optoelectronic devices including solar cell and sensors.

Calculation of electronic structure and mechanical properties of DO3–Fe75-xSi25Nix intermetallic compounds by first principles

2015 ◽  
Vol 29 (13) ◽  
pp. 1550087
Author(s):  
R. Ma ◽  
M. P. Wan ◽  
J. Huang ◽  
Q. Xie
Keyword(s):  
Mechanical Properties ◽  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Elastic Parameters ◽  
Functional Theory ◽  
Ni Content ◽  
The Density Functional Theory ◽  
The Difference

Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to investigate the electronic structures and mechanical properties of DO 3– Fe 75-x Si 25 Ni x(x = 0, 3.125, 6.25 and 9.375) intermetallic compounds. The elastic parameters were calculated, and then the bulk modulus, shear modulus and elastic modulus were derived. The paper then focuses on the discussion of ductility and plasticity. The results show that by adding appropriate Ni to Fe 3 Si intermetallic compound can improve the ductility. But the hardness will increase when the Ni content exceeds 6.25%. Analysis of density of states (DOS) and overlap populations indicates that with the difference of the strength of bonding and activity, there were some differences of ductility among different Ni contents. The Fe 71.875 Ni 3.125 Si 25 has the lowest hardness because the covalent bonding (Fe–Si bond and Si–Ni bond) has the minimum covalent electrons.

Anisotropically Nanostructured Silicon: A First-Principle Approach.

2004 ◽  
Vol 832 ◽  
Author(s):  
Yuri Bonder ◽  
Chumin Wang
Keyword(s):  
Experimental Data ◽  
Density Functional ◽  
First Principle ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Nanostructured Silicon ◽  
Plane Anisotropy ◽  
The Density Functional Theory ◽  
The Difference ◽  
Good Agreement

ABSTRACTOptical properties of birefringent porous-silicon layers are studied within the density functional theory. Starting from a (110)-oriented supercell of 32 silicon atoms, columns of atoms in directions [100] and [010] are removed and the dangling bonds are saturated with hydrogen atoms. The results show an in-plane anisotropy in the dielectric function and in the refractive index (n). The difference Δn defined as n[110] -n[001] is compared with experimental data and a good agreement is observed. Also, the possibility in determining the morphology of pores by using polarized lights is analyzed.

scholarly journals The difference in stability between 5′R and 5′S diastereomers of 5′,8-cyclopurine-2′-deoxynucleosides. DFT study in gaseous and aqueous phase

2010 ◽  
Vol 8 (1) ◽  
pp. 134-141 ◽  
Author(s):  
Boleslaw Karwowski
Keyword(s):  
Density Functional ◽  
Bond Cleavage ◽  
Basis Set ◽  
Small Range ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Formic Acid Hydrolysis ◽  
The Difference ◽  
The Stability ◽  
First Time

AbstractOxidatively generated damage to DNA frequently appears in the human genome as an effect of aerobic metabolism or as the result of exposure to exogenous oxidizing agents. Due to these facts it has been decided to calculate the stability of 5′,8-cyclo-2′-deoxyadenosine/guanosine (cdA, cdG) in their 5′R and 5′S diastereomeric forms. For all points of quantum mechanics studies presented, the density functional theory (DFT) with B3LYP parameters on 6-311++G** basis set level was used. The calculations showed a significant negative enthalpy for glycosidic bond cleavage reaction for cationic forms and slightly negative for neutral ones. The preliminary study of the discussed process has shown the nature of stepwise nucleophilic substitution DN*AD type mechanism. Surprisingly, the different values in free energy, between short-lived oxacarbenium ion intermediates, have been found to lie over a relatively small range, around 1 and 2.8 kcal mol−1. For anions, the decomposition enthalpies were found as positive in aqueous phases. These theoretical results are supported by the formic acid hydrolysis experiments of both diastereomers of cdA, for the first time. (5′S)cdA exhibited higher stability than (5′R)cdA.

Hydrogen Storage of Platinum Atoms Adsorbed on Graphene: First-Principles Plane Wave Calculations

2012 ◽  
Vol 246-247 ◽  
pp. 1057-1060 ◽  
Author(s):  
Ye Lu He ◽  
Shu Xia Wang
Keyword(s):  
Plane Wave ◽  
Hydrogen Storage ◽  
Molecular Orbital ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Geometrical Structures ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Difference

The geometrical structures of platinum atoms adsorbed on graphene were optimized using plane wave pseudopotential method with generalized gradient approximation based upon the density functional theory. Adsorption energies of both intrinsic graphene and platinum atoms adsorbed on graphene were calculated theoretically. The results show that: Compared with the intrinsic, H2 molecules are strongly adsorbed onto the platinum atoms adsorbed on graphene with higher adsorbed energy. The difference between the highest hydrogen molecule occupied molecular orbital and the 1owest unoccupied molecular orbital is significantly reduced. Between hydrogen and other atoms, the charge transfers are apparent increased. All are help for hydrogen storage.

scholarly journals Density functional theory insights into the bonding of CH3OH and CH3O with Ir(111) surface

2021 ◽  
Vol 24 (1) ◽  
Author(s):  
Thong Le Minh Pham ◽  
Khoa Thanh Phung ◽  
Thang Viet Ho ◽  
Thi Anh Le ◽  
An Thai Thi Nguyen
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Molecular Characteristics ◽  
Functional Theory ◽  
Adsorption Structure ◽  
The Density Functional Theory ◽  
Production Of Hydrogen ◽  
Charge Analysis ◽  
The Difference

Introduction: Understanding the adsorption characteristics of CH3OH and CH3O on the noble metal surfaces is essential for designing better catalysts for the on-board production of hydrogen from CH3OH. This study aims to provide insights into the adsorption behavior of these molecules on Ir(111) surface. Methods: The adsorption structure, the adsorption energy, and the bonding mechanism of CH3OH and CH3O with Ir(111) surface were investigated by means of the density functional theory (DFT) calculations and the Bader charge analysis. Results: The DFT results show that the adsorption of CH3OH and CH3O is driven by the formation of Ir–O bond at the top site of the surface by the overlap of O-2p and Ir-5d orbitals. The overlap of these orbitals is greater in the absorption of CH3O, resulting in stronger adsorption energy of CH3O (2.23 eV vs. 0.32 eV). In agreement with the adsorption strength, the charge transfer from CH3O to the surface is significantly larger than from CH3OH (0.386 e vs. 0.073 e). Conclusion: Although driven by the same adsorption bond, the difference in the molecular characteristics leads to a marked difference in the absorption strength of CH3OH and CH3O on Ir(111) surface.

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