• 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.

• Bulletin of the Korean Chemical Society
• /
• 제31권12호
• /
• pp.3675-3678
• /
• 2010

In-situ X-ray absorption spectroscopy (XAS) was used to elucidate the structural variation of $\alpha-MoO_3$ electrode upon discharge/charge reaction in a lithium ion battery. According to the XAS analysis, hexavalent Mo atoms in $\alpha-MoO_3$ framework are reduced as the amount of intercalated lithium ions increases. As lithium de-intercalation proceeds, most of pre-edge peaks are restored again. However, according to the Fourier transforms of the extended X-ray absorption fine structure (EXAFS) spectra, lithium de-intercalation reaction is partially irreversible upon the charge reaction, which is one of the main reasons why the capacity of $\alpha-MoO_3$ electrode decreases upon successive discharge/charge cycles.

• Bulletin of the Korean Chemical Society
• /
• 제19권1호
• /
• pp.5-21
• /
• 1998

The purpose of this paper is to show that X-ray absorption spectroscopy (XANES and EXAFS) is a powerful technique for characterizing both crystalline and amorphous solids from structural (local order) and electronic point of view. The principle of this technique is briefly described by showing the main factors which must be considered for recording and fitting the experimental results. Some non-trivial examples have been selected for demonstrating that XAS spectroscopy is the only technique for bringing a definitive answer as for example: the determination of the local distortion of the $NiO_6$ octahedra in the $Li_{1-z}Ni_{1+z}O_2$ layered oxides and the evidence of the presence of copper pairs in the NASICON-type phosphate $CuZr_2 (PO_4)_3$. Are also reported some significant examples for which XAS spectroscopy is decisive with other characterization methods as (i) Raman spectroscopy for glasses (ii) Mossbauer spectroscopy for $LiNi_{1+z-t}Fe_To_2$ oxides (iii) magnetic measurements for Ce-based intermetallic compounds.

• Journal of Applied Biological Chemistry
• /
• 제58권1호
• /
• pp.65-74
• /
• 2015

X선 흡수분광법(X-ray absorption spectroscopy, XAS)을 이용하는 X선 흡수미세구조(X-ray absorption fine structure, XAFS)의 분석은 다양한 학문분야에서 적용되고 있다. 본 연구에서는 XAFS 분석을 위한 토양 시료의 준비에서부터 XAFS 측정 후 X선 흡수 끝머리 부근 미세구조(X-ray absorption near edge structure, XANES) 및 광범위 X선 흡수 미세구조(extended Xray absorption fine structure, EXAFS) 데이터를 추출하여 연구에 활용하는 것에 대해 간략하게 소개하였다. 특히 토양환경 분야에서 XANES 및 EXAFS 분석을 활용한 선행연구들에 대해 비소(As) 및 중금속 주요 원소(Cd, Cu, Ni, Pb, Zn)별로 그 내용을 정리하였다. 토양환경 분야에서 XAFS의 응용은 납(Pb)의 화학종 규명에 관한 연구가 가장 많은 것으로 나타났다. 이와 함께 대부분의 연구들은 오염토양 내 중금속 화학종의 규명을 통해 중금속의 유입 원인 등에 대해 기술하고 있으며, 이를 정화하기 위한 다양한 방법들(개량제 처리, 식물정화)을 적용한 후, 안정화된 중금속 화학종을 XANES 및 EXAFS 분석을 통해 규명하여 정화 방법들의 효율성과 안정성에 대해 보고하였다.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2009년도 제38회 동계학술대회 초록집
• /
• pp.378-378
• /
• 2010

We report the electronic structure of CoFeO-R (R=Hf, La, Nb) thin films studied by x-ray absorption spectroscopy (XAS). These ferrites thin films were prepared by pulsed laser deposition method and characterized by XAS measurements at O K-, Co and Fe L-edges. The O K-edge spectra suggest that there is a strong hybridization between O 2p and 3d electrons of transition metal cations and Fe $L_{3,2}$-edge spectra indicate that Fe-ions exist in $Fe^{2+}$ with tetrahedral site of the spinel structure. Divalent Co ions is also distributed in tetrahedral site with rare earth ions goes to octahedral sites of spinel structure. X-ray magnetic circular dichroism (XMCD) is also used to explain the symmetry and magnetic nature dependence on rare-earth ions.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2011년도 제40회 동계학술대회 초록집
• /
• pp.171-171
• /
• 2011

Co and Fe doped multi-wall carbon nano-tubes (MWCNTs) synthesized by microwave plasma enhanced chemical vapor deposition (PECVD) technique are investigated with synchrotron radiations at Pohang Light Source (PAL) and European Synchrotron Radiation Facility (ESRF). Near edge x-ray absorption spectroscopy (NEXAFS) measurement at C K, Co $L_{3,2}$ and Fe $L_{3,2}$-edges, and x-ray magnetic circular dichroism (XMCD) at Co and Fe $L_{3,2}$-edges have been carried at 7B1 XAS KIST and 2A MS beamline, respectively, to understand the electronic structure and responsible magnetic interactions at room temperature. X-ray absorption spectroscopy (XAS) at C K-edge shows significant p-bonding and Co and Fe L-edges proves the presence of $Co^{2+}$ and $Fe^{2+}$ in octahedral symmetry. Co and Fe doped MWCNTs show good XMCD spectra at 300K. The effect on the magnetism is also studied through swift heavy ion (SHI) radiations and magnetism is found enhanced and change in the electronic structure in Co-CNTs is investigated.

• 한국세라믹학회지
• /
• 제49권5호
• /
• pp.469-474
• /
• 2012

The crystallinity and phase ratio of anatase to rutile in $TiO_2$ were estimated by x-ray diffraction (XRD) and x-ray absorption spectroscopy (XAS). Traditionally, the structural characterization of $TiO_2$ powders has been carried out by XRD techniques, which are comparatively easy in use and analysis. However, materials with amorphous phase, nano-sized or nano-structured crystallinities cannot be fully characterized by XRD because XRD analysis has a limit for abnormal contributions of the nano-crystal such as the surface contribution. From the comparison with the experimental and calculated Ti K-edge XAS spectra, we found the possibility of efficient estimation in the crystalinites and the phase ratio of anatase to rutile for nano-sized $TiO_2$ mixture.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
• /
• pp.393-393
• /
• 2011

We investigated the electronic structures of a poly sodium 4-styrensulfonate intercalated graphite oxide (PSSGO) electrode and a precursor graphite oxide (GO) electrode using X-ray absorption spectroscopy (XAS). Both electrodes were obtained from electrochemical cells. We found that in the C K-edge XAS spectra the ${\pi}^*$ state intensity originating from the sp2 hybridization of graphite decreases predominantly in the graphite oxide and PSSGO electrodes. This indicates that the negatively charged electrolyte ion (BF4-) is absorbed onto the electrodes and is transferred to the ${\pi}^*$ state of the both electrodes. The analysis of their F K-edge spectra reveals that more BF4- ions were found in the PSSGO electrode than in the graphite oxide electrode. This indicates that more electrolyte ions are absorbed in the PSSGO than in the graphite oxide electrode. We argue that this is the main reason why PSSGO cells have higher capacitance, higher energy density, and higher power density when compared to the graphite oxide cells. We also found that BF4- is the primary working ion that can be inserted into the interlayers of the PSSGO electrode.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
• /
• pp.312-312
• /
• 2012

Magnesium oxide has become focus for research activities due to its use in magnetic tunnel junctions and for understanding of do ferromagnetism. Theoretical investigations on such type of system indicate that the presence of defects greater than a threshold value is responsible for the magnetic behaviour. It has also been shown experimentally that by decreasing the film thickness and size of nanoparticles, enhancement/increase in magnetization can be achieved. Apart from the change in dimension, swift heavy ions (SHI) are well known for creating defects and modifying the properties of the materials. In the present work, we have studied the irradiation induced effects in magnesium oxide thin film deposited on quartz substrate via X-ray absorption spectroscopy (XAS). Magnesium oxide thin films of thickness 50nm were deposited on quartz substrate by using e-beam evaporation method. These films were irradiated by 200 MeV Ag15+ ion beam at fluence of $1{\times}10^{11}$, $5{\times}10^{11}$, $1{\times}10^{12}$, $3{\times}10^{12}$ and $5{\times}10^{12}ions/cm^2$ at Nuclear Science Centre, IUAC, New Delhi (India). The grain size was observed (as studied by AFM) to be decreased from 37 nm (pristine film) to 23 nm ($1{\times}10^{12}ions/cm^2$) and thereafter it increases upto a fluence of $5{\times}10^{12}ions/cm^2$. The electronic structure of the system has been investigated by X-ray absorption spectroscopy (XAS) measurements performed at the high energy spherical grating monochromator 20A1 XAS (HSGM) beamline in the National Synchrotron Radiation Research Center (NSRRC), Taiwan. Oxides of light elements like MgO/ZnO possess many unique physical properties with potentials for novel application in various fields. These irradiated thin films are also studied with different polarization (left and right circularly polarized) of incident x-ray beam at 05B3 EPU- Soft x-ray scattering beamline of NSRRC. The detailed analysis of observed results in the wake of existing theories is discussed.

• 한국자기학회지
• /
• 제26권6호
• /
• pp.185-189
• /
• 2016

이 연구에서는 방사광을 이용한 연 X-선 흡수 분광법(soft X-ray absorption spectroscopy: XAS)과 광전자 분광법(photoemission spectroscopy: PES) 을 이용하여 반쪽금속 반강자성체 후보 물질인 $Mn_3Ga$ 호이슬러 화합물의 전자구조를 연구하였다. 이 연구에 사용된 시료는 full-Heusler $Mn_3Ga$로 ball milling 후 열처리하지 않은 시료와 ball milling 후 $400^{\circ}C$에서 열처리한 두 시료를 사용하였다. XAS 분석에 의하면 $Mn_3Ga$에서 Mn 이온들의 원자가는 $Mn^{2+}$ 상태임을 알 수 있었으며, 국소적으로 팔면체 대칭성을 가진 Mn 이온들과 사면체 대칭성을 가진 Mn 이온들이 섞여 있음을 알 수 있었다. 그리고 $Mn_3Ga$의 가전자띠 PES 스펙트럼은 전자구조 계산에 의한 반쪽 금속성 상태밀도와 대체로 유사함을 발견하였다.