※ 半角英数字
 年 ~ 
検索結果: 77 件中 1件目~20件目を表示


Initialising ...



Initialising ...


Initialising ...


Initialising ...


Initialising ...


Initialising ...


Initialising ...


Initialising ...



Evidence for singular-phonon-induced nematic superconductivity in a topological superconductor candidate Sr$$_{0.1}$$Bi$$_{2}$$Se$$_{3}$$

Wang, J.*; Ran, K.*; Li, S.*; Ma, Z.*; Bao, S.*; Cai, Z.*; Zhang, Y.*; 中島 健次; 河村 聖子; $v{C}$erm$'a$k, P.*; et al.

Nature Communications (Internet), 10, p.2802_1 - 2802_6, 2019/06

Superconductivity mediated by phonons is typically conventional, exhibiting a momentum-independent $$s$$-wave pairing function, due to the isotropic interactions between electrons and phonons along different crystalline directions. Here, by performing inelastic neutron scattering measurements on a superconducting single crystal of Sr$$_{0.1}$$Bi$$_{2}$$Se$$_{3}$$, a prime candidate for realizing topological superconductivity by doping the topo-logical insulator Bi$$_{2}$$Se$$_{3}$$, we found that there exist singular phonons, with the linewidths of the acoustic phonons increasing substantially at long wavelengths, but only for those along the [001] direction. This observation indicates a large and singular electron-phonon coupling at small momenta, which we propose to give rise to the exotic $$p$$-wave nematic superconducting pairing in the MxBi$$_{2}$$Se$$_{3}$$ (M = Cu, Sr, Nb) superconductor family. Therefore, we show that these superconductors may be the first examples where electron-phonon interaction can induce more exotic superconducting pairing than the $$s$$-wave.


Coexistence of ferromagnetic and stripe-type antiferromagnetic spin fluctuations in YFe$$_{2}$$Ge$$_{2}$$

Wo, H.*; Wang, Q.*; Shen, Y.*; Zhang, X.*; Hao, Y.*; Feng, Y.*; Shen, S.*; He, Z.*; Pan, B.*; Wang, W.*; et al.

Physical Review Letters, 122(21), p.217003_1 - 217003_5, 2019/05

We report neutron scattering measurements of single-crystalline YFe$$_{2}$$Ge$$_{2}$$ in the normal state, which has the same crystal structure as the 122 family of iron pnictide superconductors. YFe$$_{2}$$Ge$$_{2}$$ does not exhibit long-range magnetic order but exhibits strong spin fluctuations. Like the iron pnictides, YFe$$_{2}$$Ge$$_{2}$$ displays anisotropic stripe-type antiferromagnetic spin fluctuations at ($$pi, 0, pi$$). More interesting, however, is the observation of strong spin fluctuations at the in-plane ferromagnetic wave vector ($$0, 0, pi$$). These ferromagnetic spin fluctuations are isotropic in the ($$H, K$$) plane, whose intensity exceeds that of stripe spin fluctuations. Both the ferromagnetic and stripe spin fluctuations remain gapless down to the lowest measured energies. Our results naturally explain the absence of magnetic order in YFe$$_{2}$$Ge$$_{2}$$ and also imply that the ferromagnetic correlations may be a key ingredient for iron-based materials.


Pressure-induced Diels-Alder reactions in C$$_{6}$$H$$_{6}$$ - C$$_{6}$$F$$_{6}$$ cocrystal towards graphane structure

Wang, Y.*; Dong, X.*; Tang, X.*; Zheng, H.*; Li, K.*; Lin, X.*; Fang, L.*; Sun, G.*; Chen, X.*; Xie, L.*; et al.

Angewandte Chemie; International Edition, 58(5), p.1468 - 1473, 2019/01



Nuclear structure of $$^{76}$$Ni from the ($$p$$,$$2p$$) reaction

Elekes, Z.*; Kripk$'o$, $'A$*; Sohler, D.*; Sieja, K.*; 緒方 一介*; 吉田 数貴; Doornenbal, P.*; Obertelli, A.*; Authelet, G.*; 馬場 秀忠*; et al.

Physical Review C, 99(1), p.014312_1 - 014312_7, 2019/01

 パーセンタイル:100(Physics, Nuclear)

($$p$$,$$2p$$)反応による$$^{76}$$Niの核構造の探索実験を行った。Lenzi, Nowacki, Poves, Sieja相互作用を用いた殻模型計算では実験結果を説明しうる陽子空孔状態が得られており、理論的な断面積計算は実験値とよい一致を与えた。実験で得られたすべての状態を理論的に一意に決定することはできなかったが、過去の実験結果と同様にNi同位体でのZ = 28の大きなshell gapを示す結果が得られた。


Deformation of CoCrFeNi high entropy alloy at large strain

Wang, B.*; He, H.*; Naeem, M.*; Lan, S.*; Harjo, S.; 川崎 卓郎; Nie, Y.*; Wang, X.-L.*; 他7名*

Scripta Materialia, 155, p.54 - 57, 2018/10

 被引用回数:5 パーセンタイル:15.24(Nanoscience & Nanotechnology)

The deformation behavior of an equi-atomic face-centered-cubic CoCrFeNi high entropy alloy was investigated by in-situ neutron diffraction under tensile loading up to 40% applied strain. A three-stage deformation behavior was fully captured by lattice strain and texture evolution. In spite of the chemical complexity, the deformation in CoCrFeNi is dominated by dislocation activities. Analysis of diffraction and microscopy data shows that the deformation progresses from dislocation slip to severe entanglement, where a sharp increase in dislocation density was observed. The neutron diffraction data, corroborated by transmission electron microscopy analysis, provided microscopic insights of the previously reported three-stage hardening behavior.


Liquid-like thermal conduction in intercalated layered crystalline solids

Li, B.; Wang, H.*; 川北 至信; Zhang, Q.*; Feygenson, M.*; Yu, H. L.*; Wu, D.*; 尾原 幸治*; 菊地 龍弥*; 柴田 薫; et al.

Nature Materials, 17(3), p.226 - 230, 2018/03

 被引用回数:18 パーセンタイル:1.81(Chemistry, Physical)

As a generic property, all substances transfer heat through microscopic collisions of constituent particles. A solid conducts heat through both transverse and longitudinal acoustic phonons, but a liquid employs only longitudinal vibrations. As a result, a solid is usually thermally more conductive than a liquid. In canonical viewpoints, such a difference also serves as the dynamic signature distinguishing a solid from a liquid. Here, we report liquid-like thermal conduction observed in the crystalline AgCrSe$$_{2}$$. The transverse acoustic phonons are completely suppressed by the ultrafast dynamic disorder while the longitudinal acoustic phonons are strongly scattered but survive, and are thus responsible for the intrinsically ultralow thermal conductivity. This scenario is applicable to a wide variety of layered compounds with heavy intercalants in the van der Waals gaps, manifesting a broad implication on suppressing thermal conduction. These microscopic insights might reshape the fundamental understanding on thermal transport properties of matter and open up a general opportunity to optimize performances of thermoelectrics.


Comparison of heavy-ion transport simulations; Collision integral in a box

Zhang, Y.-X.*; Wang, Y,-J.*; Colonna, M.*; Danielewicz, P.*; 小野 章*; Tsang, M. B.*; Wolter, H.*; Xu, J.*; Chen, L.-W.*; Cozma, D.*; et al.

Physical Review C, 97(3), p.034625_1 - 034625_20, 2018/03

 被引用回数:16 パーセンタイル:1.01(Physics, Nuclear)

2017年4月に開催された国際会議Transport2017において、重イオン核反応モデルの国際的な比較が議論された。重イオン加速器の安全評価や宇宙飛行士の被ばく評価等で重要な役割を果たすため、世界中で重イオン核反応の様々な理論モデルが開発されている。本研究はモデル間の共通点と差異を明らかにし、各モデルの問題点を明らかにした。比較において、辺の長さが20fmの直方体に320個の中性子と320個の陽子をランダム配置し、それらが時間発展に伴って起こす散乱の回数や散乱時のエネルギーなどを計算する条件が設定された。また、結果以外にも、理論モデルを構成するアルゴリズムについても比較を行った。発表者は重イオン核反応モデルJQMD(JAERI Quantum Molecular Dynamics)を用いて計算を行い、世界で開発されている15の計算コードによる計算結果と比較した。コードアルゴリズムの比較では、JQMDは必ず陽子から 優先的に衝突確率を計算し、その後に中性子の衝突を計算するため、物理描像の妥当性が指摘された。一方、JQMDは他のモデルとほぼ同じ計算結果を出すことも判明した。衝突回数や運動量の計算値が平均から2倍以上乖離するモデルもある中で、JQMDは本計算条件で安定した性能を発揮することが確認された。


Shell evolution beyond $$Z$$=28 and $$N$$=50; Spectroscopy of $$^{81,82,83,84}$$Zn

Shand, C. M.*; Podoly$'a$k, Zs.*; G$'o$rska, M.*; Doornenbal, P.*; Obertelli, A.*; Nowacki, F.*; Otsuka, T.*; Sieja, K.*; Tostevin, J. A.*; Tsunoda, T.*; et al.

Physics Letters B, 773, p.492 - 497, 2017/10

 被引用回数:8 パーセンタイル:14.67(Astronomy & Astrophysics)

Low-lying states in neutron-rich $$^{81,82.83.84}$$Zn nuclei were measured for the first time via in-beam $$gamma$$-ray spectroscopy at RIKEN. These include the 4$$_1^+$$ to 2$$_1^+$$ in $$^{82}$$Zn and the 2$$_1^+$$ to 0$$_1^+$$ and 4$$_1^+$$ to 2$$_1^+$$ in $$^{84}$$Zn. The reduced E($$2^+$$) energies and increased E(4$$^+$$)/E(2$$^+$$) ratios at $$N$$=52,54 compared to $$^{80}$$Zn attest that the magicity is confined just on the neutron number $$N$$=50 only. The levels observed in $$^{84}$$Zn suggest the onset of deformation towards heavier Zn isotopes. The data were compared to state-of-the-art shell model calculations.


Antiferromagnetic anisotropy determination by spin Hall magnetoresistance

Wang, H.*; Hou, D.*; Qiu, Z.*; 吉川 貴史*; 齊藤 英治; Jin, X.*

Journal of Applied Physics, 122(8), p.083907_1 - 083907_6, 2017/08

 パーセンタイル:100(Physics, Applied)

An electric method for measuring magnetic anisotropy in antiferromagnetic insulators (AFIs) is proposed. When a metallic film with strong spin-orbit interactions, e.g., platinum (Pt), is deposited on an AFI, its resistance should be affected by the direction of the AFI N$'e$el vector due to the spin Hall magnetoresistance (SMR). Accordingly, the direction of the AFI N$'e$el vector, which is affected by both the external magnetic field and the magnetic anisotropy, is reflected in resistance of Pt. The magnetic field angle dependence of the resistance of Pt on AFI is calculated by considering the SMR, which indicates that the antiferromagnetic anisotropy can be obtained experimentally by monitoring the Pt resistance in strong magnetic fields. Calculations are performed for realistic systems such as Pt/Cr$$_2$$O$$_3$$, Pt/NiO, and Pt/CoO.


Observation of magnetoelastic effects in a quasi-one-dimensional spiral magnet

Wang, C.*; Daiwei, Y.*; Liu, X.*; Chen, R.*; Du, X.*; Hu, B.*; Wang, L.*; 飯田 一樹*; 蒲沢 和也*; 脇本 秀一; et al.

Physical Review B, 96(8), p.085111_1 - 085111_5, 2017/08


 被引用回数:2 パーセンタイル:66.33(Materials Science, Multidisciplinary)

This paper presents a systematic study of spin and lattice dynamics in the quasi-one-dimensional spiral magnet CuBr$$_2$$, using Raman scattering in conjunction with infrared and neutron spectroscopy. Along with the development of spin correlations upon cooling, we observe a rich set of broad Raman bands at energies that correspond to phonon-dispersion energies near the one-dimensional magnetic wave vector. The low-energy bands further exhibit a distinct intensity maximum at the spiral magnetic ordering temperature.


Uniaxial pressure effect on the magnetic ordered moment and transition temperatures in BaFe$$_{2-x}$$T$$_{x}$$As$$_{2}$$ ($$T$$ = Co,Ni)

Tam, D. M.*; Song, Y.*; Man, H.*; Cheung, S. C.*; Yin, Z.*; Lu, X.*; Wang, W.*; Frandsen, B. A.*; Liu, L.*; Gong, Z.*; et al.

Physical Review B, 95(6), p.060505_1 - 060505_6, 2017/02

 被引用回数:8 パーセンタイル:25.41(Materials Science, Multidisciplinary)

We use neutron diffraction and muon spin relaxation to study the effect of in-plane uniaxial pressure on the antiferromagnetic (AF) orthorhombic phase in BaFe$$_{2-x}$$T$$_{x}$$As$$_{2}$$ and its Co- and Ni-substituted members near optimal superconductivity. In the low-temperature AF ordered state, uniaxial pressure necessary to detwin the orthorhombic crystals also increases the magnetic ordered moment, reaching an 11% increase under 40 MPa for BaFe$$_{1.9}$$Co$$_{0.1}$$As$$_2$$, and a 15% increase for BaFe$$_{1.915}$$Ni$$_{0.085}$$As$$_2$$. We also observe an increase of the AF ordering temperature ($$T_N$$) of about 0.25 K/MPa in all compounds, consistent with density functional theory calculations that reveal better Fermi surface nesting for itinerant electrons under uniaxial pressure. The doping dependence of the magnetic ordered moment is captured by combining dynamical mean field theory with density functional theory, suggesting that the pressure-induced moment increase near optimal superconductivity is closely related to quantum fluctuations and the nearby electronic nematic phase.


Effect of storage environment on hydrogen generation by the reaction of Al with water

Wang, Y.-Q.*; Gai, W.-Z.*; Zhang, X.-Y.*; Pan, H.-Y.*; Cheng, Z.-X.*; 徐 平光; Deng, Z.-Y.*

RSC Advances (Internet), 7(4), p.2103 - 2109, 2017/01


 被引用回数:3 パーセンタイル:60.18(Chemistry, Multidisciplinary)

Al powder was stored in saturated water vapor, oxygen, nitrogen and drying air separately for a time period up to about six months, the degradation behavior of Al activity was characterized by the reaction of Al with water. It was found that water vapor decreased the induction time for the beginning of Al-water reaction and reduced the total hydrogen generation per unit weight of Al, while oxygen increased the induction time and retarded the Al-water reaction. In contrast, the effect of nitrogen and drying air on Al activity was weak. The mechanism analyses indicated that water vapor promoted the hydration of Al surface passive oxide film and speeded up the reaction of Al with water, while oxygen thickened the passive oxide film of Al surface and prolonged its hydration process. These imply that water vapor rather than oxygen is responsible for the degradation of Al activity during storage under ambient condition.


Hydroformylation of olefins by a rhodium single-atom catalyst with activity comparable to RhCl(PPh$$_{3}$$)$$_{3}$$

Lang, R.*; Li, T.*; 松村 大樹; Miao, S.*; Ren, Y.*; Cui, Y.-T.*; Tan, Y.*; Qiao, B.*; Li, L.*; Wang, A.*; et al.

Angewandte Chemie; International Edition, 55(52), p.16054 - 16058, 2016/12

Single-atom catalysts have the advantages of both homogeneous catalysts, such as "isolated sites", and heterogeneous catalysts, such as stability and reusability, and thus would be a promising alternative to traditional homogeneous catalysts. In the hydroformylation of olefins, single-atom Rh catalysts supported on ZnO nanowires demonstrate similar efficiency (TON $$approx$$ 40000) compared to that of homogeneous Wilkinson's catalyst (TON $$approx$$ 19000). HAADF-STEM and infrared CO chemisorption experiments identified isolated Rh atoms on the support. XPS and XANES spectra indicate that the electronic state of Rh is almost metallic. The catalysts are about one or two orders of magnitude more active than most reported heterogeneous catalysts and can be reused four times without an obvious decline in activity.


Examination of the surrogate ratio method for the determination of the $$^{93}$$Zr(n,$$gamma$$)$$^{94}$$Zr cross section with $$^{90,92}$$Zr($$^{18}$$O,$$^{16}$$O)$$^{92,94}$$Zr reactions

Yan, S. Q.*; Li, Z. H.*; Wang, Y. B.*; 西尾 勝久; 牧井 宏之; Su, J.*; Li, Y. J.*; 西中 一朗; 廣瀬 健太郎; Han, Y. L.*; et al.

Physical Review C, 94(1), p.015804_1 - 015804_5, 2016/07

 被引用回数:3 パーセンタイル:52.92(Physics, Nuclear)

The relative $$gamma$$-decay probability ratios of the neutron resonance states in $$^{94}$$Zr and $$^{92}$$Zr populated via two neutron transfer reactions, $$^{92}$$Zr($$^{18}$$O,$$^{16}$$O)$$^{94}$$Zr and $$^{90}$$Zr($$^{18}$$O,$$^{16}$$O)$$^{92}$$Zr, have been measured to test the validity of the surrogate ratio method (SRM) in determining the (n,$$gamma$$) reaction cross section. The cross sections of the $$^{93}$$Zr(n,$$gamma$$)$$^{94}$$Zr reaction are derived from the experimentally obtained ratios and the cross sections of the $$^{91}$$Zr(n,$$gamma$$)$$^{92}$$Zr reaction in the equivalent neutron energy range of $$E_{rm n}$$ = 0 - 8 MeV. The deduced cross sections of $$^{93}$$Zr(n,$$gamma$$)$$^{94}$$Zr reaction agree with the directly measured ones in the low-energy region, and with the evaluated ENDF/B-VII.1 data at higher energies of $$E_{rm n} >$$ 3 MeV. The agreement supports the concept of the SRM method to indirectly determine the (n,$$gamma$$) reaction cross sections.


Colossal negative thermal expansion induced by magnetic phase competition on frustrated lattices in Laves phase compound (Hf,Ta)Fe$$_2$$

Li, B.; Luo, X. H.*; Wang, H.*; Ren, W. J.*; Yano, S.*; Wang, C.-W.*; Gardner, J. S.*; Liss, K.-D.*; Miao, P.*; Lee, S.-H.*; et al.

Physical Review B, 93(22), p.224405_1 - 224405_6, 2016/06

 被引用回数:10 パーセンタイル:30.45(Materials Science, Multidisciplinary)

Competition between ferromagnetic and antiferromagnetic phases on frustrated lattices in hexagonal Laves phase compound Hf$$_{0.86}$$Ta$$_{0.14}$$Fe$$_2$$ is investigated by using neutron diffraction as a function of temperature and magnetic fields and density-functional-theory calculations. At 325 K, the compound orders into the 120$$^{circ}$$ frustrated antiferromagnetic state with well-reduced magnetic moment and an in-plane lattice contraction simultaneously sets in. With further cooling down, however, the accumulated distortion in turn destabilizes this susceptible frustrated structure. The frustration is completely relieved at 255 K when the first-order transition to the ferromagnetic state takes place, where a colossal negative volumetric thermal expansion, $$-123 times 10^{-6}$$/K, is obtained. Meanwhile, the antiferromagnetic state can be suppressed by few Tesla magnetic fields, which results in a colossal positive magnetostriction. Such delicate competition is attributed to the giant magnetic fluctuation inherent in the frustrated antiferromagnetic state. Therefore, the magnetoelastic instability is approached even under a small perturbation.


Carrier-mediated ferromagnetism in the magnetic topological insulator Cr-doped (Sb,Bi)$$_{2}$$Te$$_{3}$$

Ye, M.*; Li, W.*; Zhu, S.-Y.*; 竹田 幸治; 斎藤 祐児; Wang, J.*; Pan, H.*; Nurmamat, M.*; 角田 一樹*; Ji, F.*; et al.

Nature Communications (Internet), 6, p.8913_1 - 8913_7, 2015/11


 被引用回数:18 パーセンタイル:15.72(Multidisciplinary Sciences)



Measurement of $$e^+e^- to pi^+pi^-psi(2S)$$ via initial state radiation at Belle

Wang, X. L.*; 谷田 聖; Belle Collaboration*; 他144名*

Physical Review D, 91(11), p.112007_1 - 112007_15, 2015/06


 被引用回数:59 パーセンタイル:2.3(Astronomy & Astrophysics)

We report measurement of the cross section of $$e^+e^- to pi^+pi^- psi(2S)$$ between 4.0 and 5.5 GeV, based on an analysis of initial state radiation events in a 980 $${rm fb^{-1}}$$ data sample recorded with the Belle detector. The properties of the $$Y(4360)$$ and $$Y(4660)$$ states are determined. Fitting the mass spectrum of $$pi^+pi^- psi(2S)$$ with two coherent Breit-Wigner functions, we find two solutions with identical mass and width but different couplings to electron-positron pairs: $$M_{Y(4360)}=(4347 pm 6 pm 3)$$ $${rm MeV}/c^2$$, $$Gamma_{Y(4360)} = (103 pm 9 pm 5)$$ MeV, $$M_{Y(4660)}=(4652 pm 10 pm 8)$$ $${rm MeV}/c^2$$, $$Gamma_{Y(4660)} = (68 pm 11 pm 1)$$ MeV, and $${cal B}[Y(4360) to pi^+pi^- psi(2S)]cdot Gamma^{e^+e^-}_{Y(4360)} = (10.9 pm 0.6 pm 0.7)$$ eV and $${cal B}[Y(4660)to pi^+pi^- psi(2S)]cdotGamma^{e^+e^-}_{Y(4660)}=(8.1 pm 1.1 pm 0.5)$$ eV for one solution; or $${cal B}[Y(4360) to pi^+pi^- psi(2S)]cdot Gamma^{e^+e^-}_{Y(4360)} = (9.2 pm 0.6 pm 0.6)$$ eV and $${cal B}[Y(4660)to pi^+pi^- psi(2S)]cdotGamma^{e^+e^-}_{Y(4660)}=(2.0 pm 0.3 pm 0.2)$$ eV for the other. Here, the first errors are statistical and the second systematic. Evidence for a charged charmoniumlike structure at 4.05 $${rm MeV}/c^2$$ is observed is observed in the $$pi^{pm}psi(2S)$$ intermediate state in the $$Y(4360)$$ decays.


Overview of plasma-material interaction experiments on EAST employing MAPES

Ding, F.*; Luo, G.-N.*; Pitts, R.*; Litnovsky, A.*; Gong, X.*; Ding, R.*; Mao, H.*; Zhou, H.*; Wampler, W. R.*; Stangeby, P. C.*; et al.

Journal of Nuclear Materials, 455(1-3), p.710 - 716, 2014/12

 被引用回数:17 パーセンタイル:7.29(Materials Science, Multidisciplinary)

A movable material probe system (Material and Plasma Evaluation System: MAPES) with an independent pumping system and a sample exchange chamber has been developed and installed on a horizontal port of the EAST tokamak for studies of plasma material interaction (PMI). In the 2012 experimental campaign, deposition and erosion were studied for three samples: mock-up of the outer first wall panels (FWPs) in ITER, castellated tungsten, and molybdenum mirrors. The FWPs with carbon deposition layer were exposed to helium plasmas. The maximum erosion rate of the carbon was valuated to be 8 nm/s. The castellated tungsten with rectangular cells and roof-like shaped cells was exposed to deuterium plasmas to compare amount of deposits on the gap surface. The amount of carbon and boron impurities on the gap surface of the roof-like shaped cells were reduced to less than 30% compared with that of the rectangular cells. The molybdenum mirrors of which protective ducts are installed in front were exposed to deuterium plasmas in order to investigate effects of length of the ducts. It was found that the reflectivity of the mirrors with 60 mm-long protective ducts is kept the initial reflectivity.


Development of divertor simulation research in the GAMMA 10/PDX tandem mirror

中嶋 洋輔*; 坂本 瑞樹*; 吉川 正志*; 大木 健輔*; 武田 寿人*; 市村 和也*; 細井 克洋*; 平田 真史*; 市村 真*; 池添 竜也*; et al.

Proceedings of 25th IAEA Fusion Energy Conference (FEC 2014) (CD-ROM), 8 Pages, 2014/10

In the large tandem mirror device GAMMA 10/PDX, a divertor simulation experimental module (D-module) with a V-shaped divertor target have been installed in the end-mirror. A massive gas injection of hydrogen and noble gases (argon and xenon) into the D-module during hydrogen plasma irradiation onto the target was performed, and plasma detachment from the target was investigated. Electron temperature measured by Langmuir probe array on the target was significantly reduced from a few tens of eV to $$<$$ 3 eV, and particle flux was also reduced. A bright H$$alpha$$ emission in the upstream region of the D-module and strong reduction near the target were observed by a two-dimensional image of H$$alpha$$ emission in the target observed with a high-speed camera. Molecular activated recombination (MAR) process is expected to contribute to the reduction of the electron temperature and the particle flux.


NMR chemical shifts of $$^{15}$$N-bearing graphene

Wang, X.*; Hou, Z.*; 池田 隆司; 寺倉 清之*

Journal of Physical Chemistry C, 118(25), p.13929 - 13935, 2014/06

 被引用回数:6 パーセンタイル:65.42(Chemistry, Physical)

グラフェンの端と欠陥での可能な窒素含有部のNMR化学シフトを第一原理計算により調べた。我々の計算結果はピリジン様窒素とグラファイト様窒素が$$^{15}$$N NMRにより容易に同定できることを示しており、これは実験と一致している。一方、ピリジニウム様窒素とピロール様窒素を識別することはこれらの$$^{15}$$N核のNMRシグナルが重なるために困難である。しかしながら、我々はシミュレーションから$$^{1}$$H NMRがこれらを区別するのに有用であることを示した。すなわちピリジニウム様窒素とピロール様窒素に直接結合している$$^{1}$$HのNMR化学シフトは0.8と10.8ppmと見積もられた。我々が考慮した様々な端部の$$^{15}$$N NMRシグナルはピリジン様窒素を除き欠陥でのものとほぼ同じであった。一方、アームチェアー端と欠陥サイトでのピリジン様窒素はその凝集の程度により敏感に$$^{15}$$N NMRの化学シフトが変化することがわかった。

77 件中 1件目~20件目を表示