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論文

Nacre-like MXene/polyacrylic acid layer-by-layer multilayers as hydrogen gas barriers

Auh, Y. H.*; Neal, N. N.*; Arole, K.*; Regis, N. A.*; Nguyen, T.*; 小川 修一*; 津田 泰孝; 吉越 章隆; Radovic, M.*; Green, M. J.*; et al.

ACS Applied Materials & Interfaces, 17(21), p.31392 - 31402, 2025/05

 被引用回数:0 パーセンタイル:0.00(Nanoscience & Nanotechnology)

MXenes are a promising class of 2D nanomaterials and are of particular interest for gas barrier application. However, MXene nanosheets naturally bear a negative charge, which prevents assembly with negatively charged polymers, such as polyacrylic acid (PAA), into gas barrier coatings. Here, we present MXene- and PAA-based layer-by-layer (MXene/PAA LbL) multilayers formed by leveraging hydrogen bonding interactions. When assembled in acidic conditions, MXene/PAA LbL films exhibit conformal, pin-hole free, nacre-like structures. The MXene/PAA LbL films yield high blocking capability and low permeability (0.14$$pm$$0.01 cc mm m$$^{-2}$$ day$$^{-1}$$ MPa$$^{-1}$$) for hydrogen gas. These nacre-like structures are also electronically conductive (up to 370$$pm$$30 S cm$$^{-1}$$). Specifically, the reversible deconstruction of these films under basic conditions is experimentally verified. This study shows that hydrogen bonding interactions can be leveraged to form MXene LbL multilayers as gas barriers, electronically conducive coatings, and deconstructable thin films via pH control.

論文

Crystal structures and phase stability of antiferroelectric $$R$$ phases in undoped and Ca-modified sodium niobates

阿蘇 星侑*; 松尾 拓紀*; 米田 安宏; 森川 大輔*; 津田 健治*; 大山 研司*; 石垣 徹*; 野口 祐二*

Physical Review B, 111(17), p.174114_1 - 174114_12, 2025/05

高分解能放射光X線・中性子回折、収束電子線回折、密度汎関数理論(DFT)計算を組合せた解析により、Ca修飾NaNbO$$_{3}$$と非ドープNaNbO$$_{3}$$の結晶構造、phase転移、相安定性を調べた。その結果、Ca修飾によって反強誘電体(AFE)-$$R$$相が200Kから800Kの広い温度範囲で安定化されること、NaNbO$$_3$$は格子膨張を伴う温度誘起等方圧によって安定化されるのに対し、Ca修飾NaNbO$$_3$$は格子収縮を伴う組成誘起化学圧力によって安定化されることが示された。

論文

Electrocatalytic nitrous oxide reduction reaction at Sn-modified Pd-Pt single crystalline electrodes in acidic media

加藤 優*; Zheng, J.*; Deng, Y.*; 斎藤 史恵*; 鵜沼 佑規*; 岡 紗雪*; 田村 和久; 八木 一三*

ACS Catalysis, 15(10), p.7710 - 7719, 2025/04

 被引用回数:0 パーセンタイル:0.00(Chemistry, Physical)

Nitrous oxide (N$$_{2}$$O) is a greenhouse and an ozone-depleting gas. Electrocatalytic N$$_{2}$$O reduction reaction (N$$_{2}$$ORR) is known to be catalyzed at noble metal electrodes such as Pd and Pt, and the surface modification of such noble metals with Sn is known to increase the N$$_{2}$$ORR in acidic media. However, the role of Sn at the surface remains unclear. In this work, N$$_{2}$$ORR activity was investigated for single-crystalline Pt, Pd, and Pd-Pt electrodes with the (111) or (100) plane in the presence and absence of Sn at the electrode surface in acidic media. In situ X-ray crystal truncation rod (CTR) measurements of Sn-modified Pt(111) and Pd(111) electrodes revealed the presence of metallic Sn and SnO at their surfaces. The surface Sn modification enhances the N$$_{2}$$ORR activity for Pd-Pt(100) or Pd(100) electrodes but not for the Pt(111), Pd-Pt(111), or Pt(100) electrodes.

論文

Bayesian estimation analysis of X-ray photoelectron spectra; Application to Si 2p spectrum analysis of oxidized silicon surfaces

篠塚 寛志*; 永田 賢二*; 吉川 英樹*; 小川 修一*; 吉越 章隆

Applied Surface Science, 685, p.162001_1 - 162001_11, 2025/03

 被引用回数:1 パーセンタイル:35.22(Chemistry, Physical)

Si(001)表面の熱酸化におけるシリコン(Si)2p光電子スペクトルを、スピン軌道相互作用を考慮したベイズ推定によって統計的に数理解析した。フィッティングパラメータの推定精度およびピーク数のモデル選択について検討した。解析は顕著なバルクSiピークを除き、他のピーク位置に関する事前情報や化学状態の仮定を用いることなく実施された。我々の手法によって、酸化の進行に伴う酸化誘起応力に対応する成分や関連生成種などの従来の結果を完全に検証することに成功した。

論文

Strain analysis of thermoelectric materials using high-resolution synchrotron X-ray diffraction data

中沢 駿仁*; 菖蒲 敬久; 冨永 亜希; 藤井 柾志*; 松本 大成*; 松田 美知子*; 島田 武司*; Trivedi, V.*; 橘 信*; 辻井 直人*; et al.

粉体および粉末冶金, 72(Suppl.), p.S997 - S1001, 2025/03

A compressive strength limit is one of critical parameters for thermoelectric materials. In this study, we synthesized a single crystal of Yb-filled Co-Sb-based skutterudite. We assessed the compressive pressure dependence of internal strain using high-resolution synchrotron radiation X-rays at SPring-8. The prepared single crystal was identified as Yb0.148Co4Sb12.54, with a lattice parameter of 0.90504 nm. Compressive testing was performed until the sample fractured, revealing a compressive strength limit of 591.3 MPa. The stress-strain curve exhibited a nearly constant slope for strains exceeding 0.07 %, leading to an estimated Young's modulus of 154.6 GPa.

論文

Direct measurement of lattice behavior during femtosecond laser-driven shock front formation in copper

江頭 尚弥*; 松田 朋己*; 奥地 拓生*; 瀬戸 雄介*; 伊藤 佑介*; 菖蒲 敬久; 中新 信彦*; 佐野 智一*; 他4名*

Journal of Applied Physics, 137(10), p.105903_1 - 105903_8, 2025/03

 被引用回数:1 パーセンタイル:84.76(Physics, Applied)

Femtosecond laser-driven shock waves exhibit characteristic features that form distinctive microstructures not formed by plate impacts or nanosecond laser-driven shock waves. A key to understanding this phenomenon is understanding the lattice behavior inside the shock front, which is the boundary between the ambient and shock compression states. However, direct measurements of the lattice spacing inside a femtosecond laser-driven shock front have not yet been performed. Here, we report ${it in-situ}$ measurements of lattice spacing using X-ray free electron laser diffraction with a pulse width of $$<$$ 10 fs during the shock rise in single-crystal copper irradiated directly in air with a femtosecond laser pulse on the order of 10$$^{14}$$ W/cm$$^{2}$$ at a pulse width of 101 fs. The lattice spacing of the femtosecond laser-irradiated single-crystal Cu (002) plane starts to compress 6.3 ps after femtosecond-laser irradiation. It takes 15.7 ps for the plane to reach peak compression, at which point the compressive elastic-strain is 24.3%. Therefore, the shock front was found to form at an elastic compressive strain rate of 1.55$$times$$10$$^{10}$$ /s in this shock-driving situation. It is suggested that the initiation of plasticity under such ultrafast deformation at the most elastic compression is based on both dislocation multiplication and dislocation generation mechanisms.

論文

Stress and plastic strain partitioning behaviors and those contributions to martensitic transformation of retained austenite in medium manganese and transformation-induced plasticity-aided bainitic ferrite steels

北條 智彦*; 小山 元道*; 熊井 麦弥*; Zhou, Y.*; 柴山 由樹; 城 鮎美*; 菖蒲 敬久; 齋藤 寛之*; 味戸 沙耶*; 秋山 英二*

ISIJ International, 65(2), p.284 - 296, 2025/02

 被引用回数:0

Stress and plastic strain distributions and those partitioning behaviors of ferrite and retained austenite were investigated in the medium manganese (Mn) and the transformation-induced plasticity-aided bainitic ferrite (TBF) steels, and the martensitic transformation behaviors of retained austenite during Luders elongation and work hardening were analyzed using synchrotron X-ray diffraction at SPring-8. The stress and plastic strain of retained austenite and volume fraction of retained austenite were remarkably changed during Luders deformation in the medium Mn steel, implying that the medium Mn steel possessed inhomogeneous deformation at the parallel part of the tensile specimen. On the other hand, the distributions of the stress, plastic strain and volume fraction of retained austenite were homogeneous and the homogeneous deformation occurred at the parallel part of the tensile specimen at the plastic deformation regime with work hardening in the medium Mn and TBF steels. The martensitic transformation of retained austenite at uders deformation in the medium Mn steel was possessed owing to the application of high stress and preferential deformation at retained austenite, resulting in a significant increase in the plastic deformation and reduction of stress in the retained austenite. The martensitic transformation of retained austenite at the plastic deformation regime with work hardening was induced by the high dislocation density and newly applied plastic deformation in retained austenite in the medium Mn steel whereas the TBF steel possessed gradual transformation of retained austenite which is applied high tensile stress and moderate plastic deformation.

論文

量子ビームによる漆のナノ構造解析

南川 卓也

Isotope News, (797), p.16 - 17, 2025/02

日本の漆技術は縄文時代から始まる長い歴史や伝統がある。漆は現在の石油製品より優れた耐性を持ち、何百年も姿を変えずに存在することが知られている。また漆器は様々な非常に美しい色を発する。このような漆の優れた物性は知られてはいるが、漆の構造測定が非常に困難であるため、物性発現のメカニズムを深く追求する人は少ない。本研究では、微量の鉄を添加した黒漆の黒色発現のメカニズムについて、色の違いを生じるナノ構造を量子ビームで解明した。

論文

Dissolution behavior of U$$_{3}$$O$$_{8}$$, FeUO$$_{4}$$, and UO$$_{2}$$-Zr-stainless steel system samples generated in an oxidative atmosphere in the presence of malonic acid

頓名 龍太郎*; 佐々木 隆之*; 岡本 芳浩; 小林 大志*

Journal of Nuclear Materials, 605, p.155561_1 - 155561_9, 2025/02

 被引用回数:0 パーセンタイル:0.00(Materials Science, Multidisciplinary)

The dissolution behavior of UO$$_{2}$$-Zr-SS samples heated under oxidative conditions, along with the single uranium phases formed in the samples (U$$_{3}$$O$$_{8}$$ and FeUO$$_{4}$$), was investigated through static leaching tests using malonic acid. Malonic acid promoted the dissolution of both U$$_{3}$$O$$_{8}$$ and FeUO$$_{4}$$ solid phases owing to complex formation. The uranium concentrations of U$$_{3}$$O$$_{8}$$ and FeUO$$_{4}$$ increased with malonic acid concentration and matched at steady state. In the absence of malonic acid, the U concentration of FeUO$$_{4}$$ was less than its solubility because of uranium adsorption on an iron hydrolysis solid phase. The uranium concentration after long immersion of the UO$$_{2}$$-Zr-SS system samples could be explained by the behavior of U$$_{3}$$O$$_{8}$$ and FeUO$$_{4}$$. In the absence of malonic acid, U concentration decreased owing to adsorption onto the iron solid phase, similar to the behavior of FeUO$$_{4}$$. In contrast, in the presence of malonic acid, U concentration was consistent with that observed for U$$_{3}$$O$$_{8}$$ and FeUO$$_{4}$$.

論文

Synchrotron radiation photoemission electron microscopy study on radioactive cesium-bearing microparticle collected in Fukushima

吉越 章隆; 津田 泰孝; 小畠 雅明; 岡根 哲夫; 佐藤 志彦; 大河内 拓雄*

e-Journal of Surface Science and Nanotechnology (Internet), 23(1), p.16 - 21, 2025/02

Synchrotron radiation photoemission electron microscopy (SR-PEEM) combining with hard X-ray photoelectron spectroscopy (HAXPES) was utilized to obtain detailed structural and chemical insights into radioactive cesium-bearing microparticles (CsMPs) smaller than 10 $$mu$$m. HAXPES data revealed the presence of several elements such as C, O, Mg, Al, Si, Sr and Cs, while the chemical mapping images obtained by SR-PEEM clearly demonstrated that Cs atoms almost exclusively cover the particle surface. Owing to the surface-sensitive nature of SR-PEEM, the results notably indicate inhomogeneous distributions of elements, suggesting an eggshell-like structure with a Cs shell, with a thickness greater than the escape depth of the photoelectrons (a few nanometers). These novel findings strongly suggest that the aggregation of Cs atoms likely occurs at the microparticle surface and are expected to have applications in the remediation of nuclear power plant accidents.

論文

HERFD-XANESのアクチノイド化学研究への展開とFeUO$$_{4}$$中U(V)の分析事例

蓬田 匠

放射光, 38(1), p.19 - 25, 2025/01

高エネルギー分解能蛍光検出-X線吸収端近傍構造分光(HERFD-XANES)法を用いることで、従来のXANES法よりも詳細にウラン(U)化合物の電子状態を議論できるようになった。我々はHERFD-XANES法を元に、将来的に様々な環境試料中のアクチノイドスペシエーションを行うことで、微量アクチノイド元素の環境中移行挙動の予測に貢献することを目指して研究を進めている。本稿では、これらの応用研究を進める上で基盤となる、マイナーな化学種であるU(V)の電子状態をHERFD-XANESにより明らかにするとともに、XANESのシミュレーションを加えて議論した内容を紹介する。

論文

Synthesis of carbon nanowalls using plasma-irradiated solid carbon and absorption of Cs in water

深田 幸正; 青柳 佑海人*; 横山 美沙紀*; 堀部 陽一*; 狩野 旬*; 金田 美優*; 藤井 達生*; 吉越 章隆; 小畠 雅明; 福田 竜生; et al.

Journal of Electronic Materials, 54, p.686 - 692, 2025/01

 被引用回数:0 パーセンタイル:0.00(Engineering, Electrical & Electronic)

カーボンナノウォール(CNW)は、基板に対して垂直に配向した高密度の多層グラフェンである。我々はメタンやエチレン等の炭化水素ガスを用いないCNWの簡易的な合成方法を開発した。この方法ではCNWの原料として固体炭素を用いる。アルゴンガスへのマイクロ波照射によって発生したアルゴンプラズマが固体炭素源に衝突すると炭素プラズマが生成する。この炭素プラズマが800から900$$^{circ}$$C程度の基板に数分間衝突し続けるとCNWが形成されることがわかった。CNWを構成する多層グラフェンの品質、サイズ、層間距離は、ラマン分光法、走査型電子顕微鏡、透過型電子顕微鏡を用いて評価した。さらに、我々はCNWの構造に着目し吸着材としての応用可能性を調べた。CNWを陰極として用いることでCs水溶液中のCsの吸着を試みた。陰極として用いたCNWをX線光電子分光(XPS)で調べた結果、CsはCNWを構成するグラフェン層の間に吸着することがわかった。また、電着時間が長ければ長いほどグラフェン層間へのCsの吸着が増加することが分かった。この吸着効果は放射性同位元素である$$^{137}$$Csを含む汚染水の浄化等の用途に有用であると考えられる。

論文

量子ビームで可視化した漆黒の構造

南川 卓也

色材協会誌, 98(1), p.2 - 6, 2025/01

日本の漆技術は縄文時代から始まる長い歴史や伝統がある。漆は現在の石油製品より薬剤や海水に対する優れた耐性を持ち、漆器は様々非常に美しい色を発する。また、漆の優れた物性は知られてはいるが、漆の構造や物性発現のメカニズムを深く追求する人は少ない。これは漆の構造測定が非常に困難であるためと考えられる。本研究では、茶色の生漆と、それに微量の鉄を添加した漆黒色の黒漆について、漆に含まれるウルシオール同士の相互作用に着目し、色の違いを生じるナノ構造の違いを量子ビームで解明したので、その研究を他の漆研究とともに紹介する。

論文

$$^{149}$$Sm synchrotron-radiation-based M$"{o}$ssbauer spectroscopy of Sm-based heavy fermion compounds

筒井 智嗣; 東中 隆二*; 水牧 仁一朗*; 小林 義男*; 中村 仁*; 伊藤 孝; 依田 芳卓*; 松田 達磨*; 青木 勇二*; 佐藤 英行*

Interactions (Internet), 245(1), p.9_1 - 9_10, 2024/12

$$^{149}$$Sm synchrotron-radiation-based M$"{o}$ssbauer spectroscopy has been applied to Sm-based heavy fermion intermetallics, Sm$$Tr_2$$Al$$_{20}$$ ($$Tr$$ = Ti, V and Cr) and SmOs$$_{4}$$Sb$$_{12}$$. The isomer shifts obtained demonstrate that the Sm valence states in these compounds are intermediate. Since the difference of the isomer shifts in 22.502 keV $$^{149}$$Sm M$"{o}$ssbauer effect between Sm$$^{2+}$$ and Sm$$^{3+}$$ state is comparable to the 2nd order Doppler shift, consideration of the 2nd order Doppler shift is required to precisely discuss Sm valence state through the shifts of the M$"{o}$ssbauer spectra. In addition, the plots of the isomer shifts obtained by the M$"{o}$ssbauer spectroscopy against the Sm valence states estimated from Sm L-edge X-ray absorption spectroscopy exhibit a linear correlation except for that in SmOs$$_4$$Sb$$_{12}$$. This implies that the origin of the intermediate valence state in SmOs$$_4$$Sb$$_{12}$$ differs from that in Sm$$Tr_2$$Al$$_{20}$$ ($$Tr$$ = Ti, V and Cr).

論文

$$^{149}$$Sm synchrotron-radiation-based M$"{o}$ssbauer and $$mu^+$$SR studies of Sm$$_3$$Ru$$_4$$Ge$$_{13}$$

筒井 智嗣; 伊藤 孝; 中村 仁*; 吉田 実生*; 小林 義男*; 依田 芳卓*; 中村 惇平*; 幸田 章宏*; 東中 隆二*; 青木 大*; et al.

Interactions (Internet), 245(1), p.55_1 - 55_9, 2024/12

$$^{149}$$Sm SR-based M$"{o}$ssbauer and muon spin relaxation ($$mu^+$$SR) spectroscopies have been applied to Sm$$_3$$Ru$$_4$$Ge$$_{13}$$. The temperature dependence of the $$^{149}$$Sm SR-based M$"{o}$ssbauer spectra in the paramagnetic state implies the presence of dynamical nuclear Zeeman and/or quadrupole interactions. The time differential $$mu^+$$SR spectra also exhibit a marked temperature dependence in the paramagnetic state, indicating the presence of magnetic fluctuation in Sm$$_3$$Ru$$_4$$Ge$$_{13}$$ at least. These results in the present work infer that the dynamical hyperfine interactions observed using the mutually complementary spectroscopic methods are connected with the mechanism of the heavy fermion behavior in Sm$$_3$$Ru$$_4$$Ge$$_{13}$$.

論文

Dissolution behavior of calcium uranate under oxidizing and reducing conditions

加藤 雄斗*; 佐々木 隆之*; 頓名 龍太郎*; 小林 大志*; 岡本 芳浩

Applied Geochemistry, 175, p.106196_1 - 106196_9, 2024/11

 被引用回数:1 パーセンタイル:41.61(Geochemistry & Geophysics)

To assess the chemical stability of CaUO$$_{4}$$ in different aqueous environments, static immersion tests were performed under various redox conditions and carbonate ion concentrations. The dissolution mechanism of CaUO$$_{4}$$ was examined using data from solid and liquid analyses, along with chemical thermodynamic calculations. Under reducing conditions and without carbonate, U(VI) in CaUO$$_{4}$$ was reduced to U(V) and the mineral was converted into non-stoichiometric CaUO$$_{4-x}$$. The dissolved uranium was then further reduced to U(IV) in the aqueous media, forming UO$$_{2}$$(am), which controlled the U solubility. Under oxidizing conditions and in the absence of carbonate, dissolved uranium formed metaschoepite ((UO$$_{3}$$)2H$$_{2}$$O(cr)) at pH $$leqq$$ 7 and sodium diuranate (Na$$_{2}$$U$$_{2}$$O$$_{7}$$H$$_{2}$$O(cr)) at pH $$>$$ 7, which controlled uranium solubility. In oxidizing conditions with carbonate present, the apparent solubility of U was lower than predicted by the solid-phase solubility calculations. The concentration of U was constrained to levels similar to that of calcium when the calcium concentration reached saturation with CaCO$$_{3}$$. Additionally, the dissolution of calcium from CaUO$$_{4}$$ influenced uranium dissolution.

論文

Dissociative adsorption of supersonic CH$$_{3}$$Cl on Cu oxide Surfaces; Cu$$_{2}$$O(111) and bulk Cu$$_{2}$$O precursor "29"; Structure on Cu(111)

林田 紘輝*; 津田 泰孝; 村瀬 菜摘*; 山田 剛司*; 吉越 章隆; Di$~n$o, W. A.*; 岡田 美智雄*

Applied Surface Science, 669, p.160475_1 - 160475_6, 2024/10

 被引用回数:0 パーセンタイル:0.00(Chemistry, Physical)

To examine the elementary steps of the Rochow-M$"u$ller process, we subjected copper oxides, viz., Cu$$_2$$O(111) and the bulk Cu$$_2$$O precursor "29" -structure on Cu(111), to supersonic molecular beams (SSMB) of CH$$_3$$Cl. The SSMB energies range from 0.5-1.9 eV. We then employed X-ray photoemission spectroscopy (XPS) in conjunction with synchrotron radiation (SR) to determine the resulting adsorbed species present. We identified two reaction paths, viz., Reaction I and Reaction II, with one prevailing over the other depending on exposure conditions. Reaction I involves the dissociative adsorption of CH$$_3$$Cl. In Reaction II, CH$$_3$$Cl dissociates with Cl as the prevailing adsorbed species (higher than that of adsorbed carbonaceous species, as observed for Reaction I). For the incident energy and exposure conditions considered, we found Reaction II as the prevailing reaction path for CH$$_3$$Cl reaction on both Cu$$_2$$O(111) and the "29" -structure on Cu(111).

論文

省エネ・省スペース!「ゲタポン」の社会実装へ; 神谷超高真空技術開発ラボ始動

神谷 潤一郎

CROSS T&T, (78), p.38 - 41, 2024/10

原子力機構で生まれた成果の社会実装を進めるための研究開発チーム、「パイオニアラボ」が2024年度より始動した。その一つ"神谷超高真空技術開発ラボ"は超高真空ゲッターポンプ技術の高度化、実用化を目指している。真空容器表面を無電力のゲッターポンプとして活用する技術の着想、ゲッター性能の繰り返し回復、長期間維持の性能、および試料輸送用トランスファーケースなどの実用化装置について解説する。

論文

Dissolution of zirconium-cerium oxide solid solution in an aqueous system

小林 大志*; 佐藤 祐太郎*; 頓名 龍太郎*; 松村 大樹; 佐々木 隆之*; 池田 篤史

Dalton Transactions (Internet), 53(46), p.18616 - 18628, 2024/10

 被引用回数:0 パーセンタイル:0.00(Chemistry, Inorganic & Nuclear)

This study investigates the dissolution behaviour of zirconium-cerium oxide solid solution ((Zr,Ce)O$$_{2}$$/(Ce,Zr)O$$_{2}$$), which contains a redox-active metal of Ce (Ce(III/IV)) and is of particular importance in nuclear industry. The solid phases of the solid-solution were comprehensively characterised by powder X-ray diffraction (PXRD) with the Rietveld analysis and X-ray absorption spectroscopy (XAS) with factor analysis, indicating that the solid-solution is primarily composed of tetragonal-(Zr,Ce)O$$_{2}$$ and cubic-(Ce,Zr)O$$_{2}$$. Water immersion of the solid-solution leads to the dissolution of the solid phase at the solid-liquid interface. The addition of a reductant to the system reduces Ce(IV) in the solid-solution to -(III) at the surface, promoting the dissolution of Ce from the solid-solution phase. The release of Ce from the solid-solution also enriches the Zr content in the remaining solid-solution phase at the surface to be more insoluble.

論文

Electron transfer capability in atomic hydrogen reactions for imidazole groups bound to the insulating alkanethiolate layer on Au(111)

加藤 浩之*; 室山 瑞穂*; 小早川 なの*; 棟安 陸*; 津田 泰孝; 村瀬 菜摘*; 渡部 誠也*; 山田 剛司*; 兼松 佑典*; 立川 仁典*; et al.

Journal of Physical Chemistry Letters (Internet), 15(43), p.10769 - 10776, 2024/10

 被引用回数:1 パーセンタイル:37.13(Chemistry, Physical)

The charge transfer capability associated with chemical reactions at metal-organic interfaces was studied via the atomic H addition reaction for an imidazole-terminated alkanethiolate self-assembled monolayer (Im-SAM) film on Au(111) using near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, infrared reflection absorption spectroscopy (IRAS), work function measurements, and density functional theory (DFT) calculations. The imidazolium cation is a stable species in liquids, therefore, it is pertinent to determine whether the hydrogenation reactions of the imidazole groups produce imidazolium cations accompanied by electron transfer to the Au substrate, even in the absence of solvate and/or counterions on the insulating alkanethiolate layer. The analyses indicated that the imidazolium moieties in Im-SAM formed during atomic H irradiation, and some of the imidazolium radicals became cations. Theoretical model calculations also revealed that the total energies and molecular orbital levels satisfied the imidazolium cation formation associated with electron transfer.

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