• 제목/요약/키워드: O 1s orbital spectra

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Correlation Between Arrhenius Equation and Binding Energy by X-ray Photoelectron Spectroscopy

  • Oh, Teresa
    • Transactions on Electrical and Electronic Materials
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    • 제14권6호
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    • pp.329-333
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    • 2013
  • SiOC films were prepared by capacitively coupled plasma chemical vapor deposition, and the correlation between the binding energy by X-ray photoelectron spectroscopy and Arrhenius equation for ionization energy was studied. The ionization energy decreased with increase of the potential barrier, and then the dielectric constant also decreased. The binding energy decreased with increase of the potential barrier. The dielectric constant and electrical characteristic of SiOC film was obtained by Arrhenius equation. The dielectric constant of SiOC film was decreased by lowering the polarization, which was made from the recombination between opposite polar sites, and the dissociation energy during the deposition. The SiOC film with the lowest dielectric constant had a flat surface, which depended on how carbocations recombined with other broken bonds of precursor molecules, and it became a fine cross-linked structure with low ionization energy, which contributed to decreasing the binding energy by Si 2p, C 1s electron orbital spectra and O 1s electron orbital spectra. The dielectric constant after annealing decreased, owing to the extraction of the $H_2O$ group, and lowering of the polarity.

XRD와 XPS를 사용한 산화아연 박막의 결함형성과 산소연관 결합사이의 상관성 (Correlation between Oxygen Related Bonds and Defects Formation in ZnO Thin Films by Using X-ray Diffraction and X-ray Photoelectron Spectroscopy)

  • 오데레사
    • 한국재료학회지
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    • 제23권10호
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    • pp.580-585
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    • 2013
  • To observe the formation of defects at the interface between an oxide semiconductor and $SiO_2$, ZnO was prepared on $SiO_2$ with various oxygen gas flow rates by RF magnetron sputtering deposition. The crystallinity of ZnO depends on the characteristic of the surface of the substrate. The crystallinity of ZnO on a Si wafer increased due to the activation of ionic interactions after an annealing process, whereas that of ZnO on $SiO_2$ changed due to the various types of defects which had formed as a result of the deposition conditions and the annealing process. To observe the chemical shift to understand of defect deformations at the interface between the ZnO and $SiO_2$, the O 1s electron spectra were convoluted into three sub-peaks by a Gaussian fitting. The O 1s electron spectra consisted of three peaks as metal oxygen (at 530.5 eV), $O^{2-}$ ions in an oxygen-deficient region (at 531.66 eV) and OH bonding (at 532.5 eV). In view of the crystallinity from the peak (103) in the XRD pattern, the metal oxygen increased with a decrease in the crystallinity. However, the low FWHM (full width at half maximum) at the (103) plane caused by the high crystallinity depended on the increment of the oxygen vacancies at 531.66 eV due to the generation of $O^{2-}$ ions in the oxygen-deficient region formed by thermal activation energy.

Correlation between the Annealing Effect and the Electrical Characteristics of the Depletion Region in ZnO, SnO2 and ZTO Films

  • Oh, Teresa
    • Transactions on Electrical and Electronic Materials
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    • 제17권2호
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    • pp.104-108
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    • 2016
  • To research the correlation between oxygen vacancy and the electrical characteristics of ZTO, which is made by using a target mixed ZnO:SnO2=1:1, the ZnO, SnO2 and ZTO were analyzed by PL, XPS, XRD patterns and electrical properties. It was compared with the electron orbital spectra of O 1s in accordance with the electrical characteristics of ZnO, SnO2 and ZTO. The electrical characteristics of ZTO were improved by increasing the annealing temperatures, due to the high degree of crystal structures at a high temperature, and the physical properties of ZTO was similar to that of ZnO. The amorphous structure of SnO2 was increased with increasing the temperature. The Schottky contact of oxide semiconductors was formed using the depletion region, which is increased by the electron-hole combination due to the annealing processes. ZnO showed the Ohmic contact in spite of a high annealing temperature, but SnO2 and ZTO had Schottky contact. As such, it was confirmed that the electrical properties of ZTO are affected by the molecules of SnO2.

양자화학계산을 이용한 SiO2 동질이상의 전자 구조와 Si L2,3-edge X-선 라만 산란 스펙트럼 분석 (Electronic Structure and Si L2,3-edge X-ray Raman Scattering Spectra for SiO2 Polymorphs: Insights from Quantum Chemical Calculations)

  • 김용현;이유수;이성근
    • 광물과 암석
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    • 제33권1호
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    • pp.1-10
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    • 2020
  • 고압 환경에서 규산염 용융체의 원자 구조에 대한 정보는 지구 내부 마그마의 열전도율이나 주변 암석과의 원소 분배계수와 같은 이동 물성을 이해하는 단서를 제공한다. 규소의 전자 구조는 규산염 다면체 주변의 산소 원자 분포와 연관성을 가질 것으로 예상되나, 이 사이의 상관관계가 명확하게 밝혀져 있지 않다. 본 연구는 SiO2의 고밀도화에 따른 규소의 전자 구조 변화의 미시적인 기원을 규명하기 위해 SiO2 동질이상의 규소 부분 상태 밀도와 L3-edge X-선 흡수분광분석(X-ray absorption spectroscopy; XAS) 스펙트럼을 계산하였다. 규소의 전도 띠 영역에서 전자 구조는 결정 구조에 따라서 변화하였다. 특히 d-오비탈은 108, 130 eV 영역에서 배위 환경에 따른 뚜렷한 차이를 보였다. 계산된 XAS 스펙트럼은 규소 전도 띠의 s,d-오비탈에서 기인하는 피크를 보였으며, 결정 구조에 따라 s,d-오비탈과 유사한 양상으로 변화했다. 계산된 석영의 XAS 스펙트럼은 SiO2 유리의 XR S 실험 결과와 유사하였으며 규소 주변 원자 환경이 비슷하기 때문으로 생각된다. XAS 스펙트럼을 수치화한 무게 중심 값은 Si-O 결합 거리와 밀접한 상관관계를 가지며 이로 인하여 고밀도화 과정에서 체계적으로 변화한다. 본 연구의 결과는 Si-O 결합 거리에 민감한 규소 L2,3-edge XRS가 규산염 유리 및 용융체의 고밀도화 기작을 규명하는 과정에서 유용하게 적용될 수 있음을 지시한다.

Electronic Structure of [NiS4]- Investigated by Single-Crystal EPR and Density Functional Theory

  • Min, Su-Young;Noh, Dong-Youn;Choi, Cheol-Ho;Lee, Hong-In
    • 한국자기공명학회논문지
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    • 제16권1호
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    • pp.78-90
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    • 2012
  • To understand the electronic structure of $[NiS_4]^-$ complex ions, two complexes with such $[NiS_4]^-$ core, $FcCH=CHPymCH_3[Ni(dmit)_2]$ (Pym = pyridinium, $dmit^{2-}$ = 2-thioxo-1,3-dithiole-4,5-dithiolate) and $FcCH=CHPymCH_3[Ni(dddt)_2]{\cdot}{\frac{1}{2}}H_2O$ ($dddt^{2-}=5,6-dihydro-1,4-dithiin-2,3-dithiolato$), were synthesized to be characterized by X-ray crystallography, single crystal electron paramagnetic resonance (EPR) and density functional theory (DFT) calculation. Powder EPR spectra show narrow g-anisotropy but the anisotropy is bigger in $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, indicating bigger spin density in Ni(III) d-orbital of $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, which is consistent to DFT results. EPR studies of the crystals of the complexes surprisingly suggest that the $g_y$-axis of $[Ni(dddt)_2]^-$ is approximately on or perpendicular to the $[NiS_4]^-$ plane while the $g_y$-axis of $[Ni(dmit)_2]^-$ is on the plane, though DFT study of the complexes of this study and previously reported $[NiS_4]^-$ complexes indicate that the $g_y$-axis is on the $[NiS_4]^-$ plane.

Synthesis and Spectroscopic Characterization of Manganese(II), Iron(III) and Cobalt(III) Complexes of Macrocyclic Ligand. Potential of Cobalt(III) Complex in Biological Activity

  • El-Tabl, Abdou S.;Shakdofa, Mohamad M.E.;El-Seidy, Ahmed M.A.
    • 대한화학회지
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    • 제55권6호
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    • pp.919-925
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    • 2011
  • A new series of manganese(II), iron(III) and cobalt(III) complexes of 14-membered macrocyclic ligand, (3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane-1,8-diamine) have been prepared and characterized by elemental analyses, IR, UV-VIS, $^1H$- and $^{13}C$- NMR spectra, magnetic susceptibilities, conductivities, and ESR measurements. Molar conductance measurements in DMF solution indicate that the complexes are electrolytes. The ESR spectrum for cobalt(III) complex in $CD_3OD+10%D_2O$ after exposure to $^{60}Co-{\gamma}$-rays at 77 K using a 0.2217 M rad $h^{-1}$ vicrad source showed $g_{\perp}$ > $g_{\parallel}$ > $g_e$, indicating that, the unpaired electron site is mainly present in the $d_z2$ orbital with covalent bond character. In this case, the ligand hyperfine tensors are nearly collinear with ${\gamma}$-tensors, so there is no major tendency to bend. Therefore, little extra delocalization via the ring lobe of the $dz^2$ orbital occurs. However, the ESR spectrum in solid state after exposure to $^{60}Co-{\gamma}$-rays at 77 K showed $g_{\parallel}$ > $g_{\perp}$ > $g_e$, indicating that, the unpaired electron site is mainly present in the $d_x2_{-y}2$ ground state as the resulting spectrum contains a large number of randomly oriented molecules provided that, the principle directions of g and A tensors. Manganese (II) complex 2, $[H_{12}LMn]Cl_4.2H_2O$, showed six isotropic lines characteristic to an unpaired electron interacting with a nucleus of spin 5/2, however, iron(III) complex 3, $[H_{12}LFe]Cl_5.H_2O$, showed spectrum of a high spin $^{57}Fe$ (I=1/2), $d^5$ configuration. The geometry of these complexes was supported by elemental analyses, IR, electronic and ESR spectral studies. Complex 1 showed exploitation in reducing the amount of electron adducts formed in DNA during irradiation with low radiation products.

Photophysical Efficiency Factors of Singlet Oxygen Generation from Core-modified Trithiasapphyrin Derivatives

  • Ha, Jeong-Hyon;Kim, Min-Sun;Park, Yong-Il;Ryu, Shin-Hyung;Park, Mi-Gnon;Shin, Koo;Kim, Yong-Rok
    • Bulletin of the Korean Chemical Society
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    • 제23권2호
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    • pp.281-285
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    • 2002
  • The photophysical properties and the singlet oxygen generation efficiencies of meso-tetraphenyl-trithiasapphyrin $(S_3TPS)$ and meso-tetmkis(p-methoxy phenyl)-trithiasapphy rin ((p-MeO)-$S_3TPS$) have been investigated, utilizing steady-state and time-resolved spectroscopic methods to elucidate the possibility of their use as photosensitizers for photodynamic therapy (PDT). The observed photophysical properties were compared with those of other porphyrin-like photosensitizers in geometrical and electronic structural aspects, such as extended ${\pi}$ conjugation, structural distortion, and internal heavy atoms. The steady-state electronic absorption and fluorescence spectra were both red-shifted due to the extended ${\pi}$-conjugation. The fluorescence quantum yields were measured as very small. Even though intersystem crossing rates were expected to increase due to the increment of spin orbital coupling, the triplet quantum yields were measured as less than 0.15. Such characteristics can be ascribed to the more enhanced internal conversion rates compared with the intersystem crossing rates. Furthermore, the triplet state lifetimes were shortened to -1.0 ${\mu}s$ as expected. Therefore, the singlet oxygen quantum yields were estimated to be near zero due to the fast triplet state decay rates and the inefficient energy transfer to the oxygen molecule as well as the low triplet quantum yields. The low efficiencies of energy transfer to the oxygen molecule can be attributed to the lower oxidation potential and/or the energetically low lying triplet state. Such photophysical factors should be carefully evaluated as potential photosensitizers that have extended ${\pi}$-conjugation and heavy core atoms synthesized for red-shifted absorption and high triplet state quantum yields.

N1,N2-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide의 크롬(III), 망간(II), 철(III), 코발트(II), 니켈(II), 구리(II), 루테늄(III) 및 산화 지르코늄(II) 착물에 대한 합성과 분광학 및 생물학적 연구 (Synthesis, Spectroscopic, and Biological Studies of Chromium(III), Manganese(II), Iron(III), Cobalt(II), Nickel(II), Copper(II), Ruthenium(III), and Zirconyl(II) Complexes of N1,N2-Bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide)

  • Al-Hakimi, Ahmed N.;Shakdofa, Mohamad M.E.;El-Seidy, Ahemd M.A.;El-Tabl, Abdou S.
    • 대한화학회지
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    • 제55권3호
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    • pp.418-429
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    • 2011
  • [ $N^1,N^2$ ]bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide ($H_4L$, 1) 의 새로운 크롬(III), 망간(II), 철(III), 코발트(II), 니켈(II), 구리(II), 루테늄(III) 및 산화 지르코늄(II) 착물을 합성하여 원소분석, 물리적 성질 및 분광학적으로 특성을 규명하였다. 분광학적 결과를 통해 이 리간드는 $[H_4LMX_2(H_2O)]{\cdot}nH_2O$ (M = Cu(II), Ni(II), Co(II), X = Cl 또는 $NO_3$)의 일반식을 갖는 착물2-5에서는 중성의 삼배위 리간드로 행동한다. 또는 $[H_4L(ZrO)_2Cl_2]{\cdot}8H_2O$ 의 일반식을 갖는 착물 6-9 에서는 이염기성 육배위 리간드로 행동한다. DMF 용액에서의 몰전기전도도 실험결과 이들 착물은 비이온성을 나타낸다. 고체 구리착물 2, 5 및 6 의 ESR 스펙트럼에서 $g_{\parallel}$ >g> $g_e$을 보이는데, 이는 일그러진 팔면체구조와 큰 공유결합성을 갖는 $d{_x}^2{_{-y}}^2$ 오비탈에 비공유 전자쌍이 존재함을 의미한다. 이합체 구리(II) 착물 $[H_2LCu_2Cl_2(H_2O)_4]{\cdot}3H_2O$ (6)에 대해 두 구리원자 사이의 거리를 ESR 스펙트럼으로부터 추정한 parallel component 의 field zero splitting 파라메타를 이용하여 계산하였다. 이들 화합물의 항박테리아 및 항균 활성도를 측정한 결과, 몇가지 금속 착물의 경우 표준시약인 tetracycline (박테리아) 및 Amphotricene B (균류)보다 더 큰 저해효과를 보였다.