• 광물과 암석
• /
• 제34권2호
• /
• pp.121-131
• /
• 2021

마그네슘(magnesium; Mg)은 탄산염 광물이 침전된 과거의 환경 조건을 유추하기 위한 지화학 지시자로 활용되어오고 있다. Mg를 신뢰도 높은 지화학 지시자로 활용하기 위해서는 Mg의 화학종을 근거로 한 Mg의 광물 함유 기작이 반드시 규명되어야만 하며, 관련 실험 연구들은 주로 고해상도(high resolution)의 방사광가속기(synchrotron) X-선 흡수 분광(X-ray absorption spectroscopy; XAS) 기법을 통해 Mg의 화학종을 유추한다. 그러나, Mg가 미량 함유된 광물의 XAS 스펙트럼 해석의 높은 불확실성 때문에 화학종 유추가 어려운 경우가 많다. 양자역학 밀도범함수이론(density functional theory; DFT)은 결정구조에 대한 흡수 스펙트럼을 예측할 수 있기 때문에, XAS 스펙트럼 해석의 불확실성을 줄일 수 있다. 이번 논문에서는 DFT 기반의 제일원리 내각 준위 분광법(ab initio core-level spectroscopy method)을 통해 Mg 규산염 및 (수)산화광물에 대한 Mg K-edge 흡수 스펙트럼을 계산하여 Mg의 배위 결합 환경을 나타내는 구조 인자와의 상관관계를 분석하였다. 계산 결과, DFT 계산으로 얻은 Mg 규산염 및 (수)산화물의 이론 Mg K-edge 흡수 스펙트럼은 기존 XAS 실험으로 얻어진 스펙트럼의 주요 형태를 상당 부분 재현해낼 수 있었다. 계산으로 얻은 광물의 제일원리 Mg K-edge 흡수 스펙트럼의 흡수-끝(absorption edge)과 평균 Mg-O 결합거리 및 Mg 유효배위수를 비교 분석한 결과, 약한 양의 상관관계를 보여주었다. 이번 연구 결과는 DFT 계산이 다양한 광물 내 Mg의 화학종에 대한 표준 스펙트럼 세트를 제공할 수 있는 강력한 도구임을 보여주며, 추후 탄산염 광물에 함유된 정확한 Mg의 화학종을 동정하는데 DFT 계산이 큰 역할을 할 수 있음을 제시한다.

• 천문학논총
• /
• 제15권spc1호
• /
• pp.73-83
• /
• 2000

X-ray astronomy deals with measurements of the electromagnetic radiation in the energy range of $E\~0.1-100 keV (\lambda\~0.12-120{\AA})$. The wavelength of X-ray is comparable to the size of atoms, so that the photons in the X-ray range are usually produced and absorbed by the atomic processes. Since the launch of the first X-ray astronomy satellite 'Uhuru' in 1970, technological advances in a launch capability and a detection capability make X-ray astronomy one of the most rapidly evolving fields of astronomical research. Particularly, a spectral resolving power $E/{\Delta}E$ has been increased by an order of 2 - 3 (in the energy range of 0.1 - 10 keV) during the past 30years. In this paper, I briefly review a developing process of the resolving power and spectroscopic techniques. Then I describe important emission/absorption lines in X-ray astronomy, as well as diagnostics of gas property with line parameters.

• 한국결정학회:학술대회논문집
• /
• 한국결정학회 2001년도 Korean Crystallographic Association 2001 Fall Meeting:Tutorial Course:Applicantions of Syn
• /
• pp.105-148
• /
• 2001

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2009년도 제38회 동계학술대회 초록집
• /
• pp.377-377
• /
• 2010

FINEMET type nanocrystalline materials synthesized by controlled crystallization of amorphous ribbons[1] exhibit excellent soft magnetic properties making them attractive for technological applications. Present work reports the electronic structure studies of Co-substituted FINEMET to get information on the effect of successive Co substitution on local environment around Fe and Co atom by using near edge x-ray absorption fine structure (NEXAFS) and x-ray magnetic circular dichroism (XMCD) measurements. NEXAFS spectroscopy and XMCD measurements have been carried out at Fe $L_{3,2}$ and Co $L_{3,2}$-edges to investigate the chemical states and electronic structure of FINEMET [$(Fe_{100-x}Co_x)_{78}Si_9Nb_3Cu_1Ba$](0$L_{3,2}$-edge reveal that Fe is in 2+ state and in tetrahedral symmetry with other elements. The magnetic properties exhibiting soft magnetic behavior[2] are discussed on the basis of the electronic structure studied through XMCD.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
• /
• pp.456-456
• /
• 2013

We report the modifications in the electronic structureof ZnO thin films induced by swift heavy ion (SHI) irradiated ZnO thin films by using near edge X-ray absorption fine structure (NEXAFS) spectroscopy at O K-edge was performed at BL10D XAS-KIST beamline at Pohang Accelerator Lab (PAL). ZnO films of 250 nm thickness oriented in [200] plane deposited by RF magnetron sputtering using equal $Ar:O_2$ atmosphere and air annealed at $500^{\circ}C$ for 6 hours for stability were irradiated with 120 MeV Au and 100 MeV O beams separately with different doses ranging from $1{\times}10^{11}$ to $5{\times}10^{12}$ ions/$cm^2$. High Resolution X-ray diffraction and NEXAFS analysis indicates significant changes in the electronic structure and the SHI effect is different for Ag and O-beams. The NEXAFS measurements provide direct evidence of O 2p and Zn 3d orbital hybridization. The NEXAFS results will be presented in detail.

• Bulletin of the Korean Chemical Society
• /
• 제33권6호
• /
• pp.1845-1850
• /
• 2012

Layered metal hydroxides (LMHs) containing calcium were synthesized by coprecipitation in solution having two different trivalent metal ions, iron and aluminum. Two mixed metal solutions ($Ca^{2+}/Al^{3+}$ and $Ca^{2+}/Fe^{3+}$ = 2/1) were added to sodium hydroxide solution and the final pH was adjusted to ~11.5 and ~13 for CaAl-and CaFe-LMHs. Powder X-ray diffraction (XRD) for the two LMH samples showed well developed ($00l$) diffractions indicating 2-dimensional crystal structure of the synthesized LMHs. Rietveld refinement of the X-ray diffraction pattern, the local structure analysis through X-ray absorption spectroscopy, and thermal analysis also confirmed that the synthesized precipitates show typical structure of LMHs. The chemical formulae, $Ca_{2.04}Al_1(OH)_6(NO_3){\cdot}5.25H_2O$ and $Ca_{2.01}Fe_1(OH)_6(NO_3){\cdot}4.75H_2O$ were determined by inductively coupled plasma-atomic emission spectroscopy (ICP-AES). Particle morphology and thermal behavior for the synthesized LMHs were examined by field emission scanning electron microscopy and thermogravimetricdifferential scanning calorimetry.

• Progress in Superconductivity
• /
• 제14권2호
• /
• pp.99-101
• /
• 2012

Fluorescent yield X-ray absorption fine structure (XAFS) spectroscopy is useful for analyzing local structure of specific elements in matrices. We developed an XAFS apparatus with a 100-pixel superconducting tunnel junction (STJ) detector array with a high sensitivity and a high resolution for light-element dopants in wide-gap semiconductors. An STJ detector has a pixel size of $100{\mu}m$ square, and an asymmetric layer structure of Nb(300 nm)-Al(70 nm)/AlOx/Al(70 nm)-Nb(50 nm). The 100-pixel STJ array has an effective area of $1mm^2$. The XAFS apparatus with the STJ array detector was installed in BL-11A of High Energy Accelerator Research Organization, Photon Factory (KEK PF). Fluorescent X-ray spectrum for boron nitride showed that the average energy resolution of the 100-pixels is 12 eV in full width half maximum for the N-K line, and The C-K and N-K lines are separated without peak tail overlap. We analyzed the N dopant atoms implanted into 4H-SiC substrates at a dose of 300 ppm in a 200 nm-thick surface layer. From a comparison between measured X-ray Absorption Near Edge Structure (XANES) spectra and ab initio FEFF calculations, it has been revealed that the N atoms substitute for the C site of the SiC lattice.

• Journal of Electrochemical Science and Technology
• /
• 제1권1호
• /
• pp.31-38
• /
• 2010

In this study, we have demonstrated the fine structure effect of PdCo electrocatalyst on oxygen reduction reaction activity with different alloy composition and heat-treatment time. In order to identify the intrinsic factors for the electrocatalytic activity, various X-ray analyses were used, including inductively coupled plasma-atomic emission spectrometer, transmission electron microscopy, X-ray diffractometer, and X-ray Absorption Spectroscopy technique. In particular, extended X-ray absorption fine structure was employed to extract the structural parameters required for understanding the atomic distribution and alloying extent, and to identify the corresponding simulated structures by using FEFF8 code and IFEFFIT software. The electrocatalytic activity of PdCo alloy nanoparticles for the oxygen reduction reaction was evaluated by using rotating disk electrode technique and correlated to the change in structural parameters. We have found that Pd-rich surface was formed on the Co core with increasing heating time over 5 hours. Such core shell structure of PdCo/C showed that a superior oxygen reduction reaction activity than pure Pd/C or alloy phase of PdCo/C electrocatalysts, because the adsorption energy of adsorbates was apparently reduced by lowering the dband center of the Pd skin due to a combination of the compressive strain effect and ligand effect.

• 한국전기전자재료학회논문지
• /
• 제24권8호
• /
• pp.647-653
• /
• 2011

In this study, a method to measure the thickness of thin film by EDS (energy dispersive spectroscopy) is suggested. We have developed a model which calculates the thickness of thin film from the characteristic x-ray intensity ratio of the elements in thin film and substrate by considering incident electron beam energy, x-ray generation curve, backscattering and absorption of x-ray, take-off angle of x-ray and tilt angle of the sample. We obtained the relation curve between the film thickness measured experimentally and the x-ray intensity ratio of elements. The film thicknesses calculated from the model agrees quite well with those measured experimentally. Therefore, the thin film thickness can be measured rapidly and accurately by using the model developed in this study and the x-ray intensity ratio obtained in EDS analysis.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
• /
• pp.398-398
• /
• 2013

The electronic properties and the local structure of tantalum oxide thin film with variation of oxygen flow rate ranging from 9.5 to 16 sccm (standard cubic centimeters per minute) have been investigated by X-ray photoelectron spectroscopy (XPS), Reflection Electron Energy Loss Spectroscopy (REELS), and X-ray absorption spectroscopy (XAS). The XPS results show that the Ta4f spectrum for all films consist of the strong spin-orbit doublet $Ta4f_{7/2}$ and $Ta4f_{5/2}$ with splitting of 1.9 eV. The oxygen flow rate of the film results in the appearance of new features in the Ta4f at binding energies of 23.2 eV, 24.4 eV, 25.8, and 27.3 eV, these peaks attribute to $Ta^{1+}$, $Ta^{2+}$, $Ta^{4+}$/$Ta^{2+}$, and $Ta^{5+}$, respectively. Thus, the presence of non-stoichiometric state from tantalum oxide ($TaO_x$) thin films could be generated by the oxygen vacancies. The REELS spectra suggest the decrease of band gap for tantalum oxide thin films with increasing the oxygen flow rate. The absorption coefficient ${\mu}$ and its fine structure were extracted from the fluorescence mode of extended X-ray absorption fine structure (EXAFS) spectra. In addition, bond distances (r), coordination numbers (N) and Debye-Waller factors (${\sigma}^2$) each film were determined by a detailed of EXAFS data analysis. EXAFS spectrapresent both the increase of coordination number of the first Ta-O shell and a considerable reduction of the Ta-O bond distance with the increase of oxygen flow rate.