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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : da Cruz V. V., Ignatova N., Couto R. C., Fedotov D. A., Rehn D. R., Savchenko V., Norman P., Agren H., Polyutov S. P., Niskanen J., Eckert S., Jay R. M., Fondell M., Schmitt T., Pietzsch A., Fohlisch A., Gel'mukhanov F., Odelius M., Kimberg V.
Заглавие : Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
Коллективы : Swedish Research Council [VR 2015-04510, 2015-03781, 2015-03956, 2016-03619]; Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Carl Tryggers Foundation; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico [CNPq 234625/2014-7]; European Research Council under the European Union [669531 EDAX]; Helmholtz Virtual Institute "Dynamic Pathways in Multidimensional Landscapes" [VI419]; Swedish National Infrastructure for Computing [SNIC 2018/3-104, 023/07-18]; Ministry of Education and Science of the Russian Federation [3.2662.2017]
Место публикации : J. Chem. Phys. - 2019. - Vol. 150, Is. 23. - Ст.234301. - ISSN 0021-9606, DOI 10.1063/1.5092174. - ISSN 1089-7690(eISSN)
Примечания : Cited References: 80. - We acknowledge Emelie Ertan for sharing insights into performing the RASPT2 calculations. This work was supported by the Swedish Research Council (Nos. VR 2015-04510, 2015-03781, 2015-03956, and 2016-03619), the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020), Carl Tryggers Foundation, and within the State Contract of the Ministry of Education and Science of the Russian Federation for Siberian Federal University for Scientific Research in 2017-2019 (Project No. 3.2662.2017). V.V.C. and R.C.C. acknowledge the Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (No. CNPq 234625/2014-7). A.F. acknowledges support by the European Research Council Advanced Grants 2014 Advanced Investigator Grant No. 669531 EDAX under the Horizon 2020 European Union Framework Program for Research and Innovation. M.O. acknowledges support from the Helmholtz Virtual Institute VI419 "Dynamic Pathways in Multidimensional Landscapes." Numerical simulations were performed on the resources provided by the Swedish National Infrastructure for Computing (SNIC 2018/3-104, 023/07-18). The experimental RIXS data were obtained at the ADRESS beamline of the Swiss Light Source at the Paul Scherrer Institut.
Предметные рубрики: MANY-BODY THEORY
VIBRATIONAL STRUCTURE
LIQUID METHANOL
Аннотация: We report on a combined theoretical and experimental study of core-excitation spectra of gas and liquid phase methanol as obtained with the use of X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). The electronic transitions are studied with computational methods that include strict and extended second-order algebraic diagrammatic construction [ADC(2) and ADC(2)-x], restricted active space second-order perturbation theory, and time-dependent density functional theory—providing a complete assignment of the near oxygen K-edge XAS. We show that multimode nuclear dynamics is of crucial importance for explaining the available experimental XAS and RIXS spectra. The multimode nuclear motion was considered in a recently developed “mixed representation” where dissociative states and highly excited vibrational modes are accurately treated with a time-dependent wave packet technique, while the remaining active vibrational modes are described using Franck–Condon amplitudes. Particular attention is paid to the polarization dependence of RIXS and the effects of the isotopic substitution on the RIXS profile in the case of dissociative core-excited states. Our approach predicts the splitting of the 2a″ RIXS peak to be due to an interplay between molecular and pseudo-atomic features arising in the course of transitions between dissociative core- and valence-excited states. The dynamical nature of the splitting of the 2a″ peak in RIXS of liquid methanol near pre-edge core excitation is shown. The theoretical results are in good agreement with our liquid phase measurements and gas phase experimental data available from the literature.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nikolaev N. S., Isakova V. G., Vnukova N. G., Elesina V. I., Glushenko G. A., Tomashevich Y. V., Churilov G. N.
Заглавие : Synthesis of Ni nanoclusters supported on diamond by plasma technique and their electrochemical properties
Колич.характеристики :6 с
Место публикации : Diam. Relat. Mater. - 2024. - Vol. 142. - Ст.110844. - ISSN 09259635 (ISSN), DOI 10.1016/j.diamond.2024.110844. - ISSN 18790062 (eISSN)
Примечания : Cited References: 35
Аннотация: In this study, particles of synthetic undoped diamond (DN) obtained via the high pressure – high temperature method were coated with a nickel shell using metallic nickel plasma in a two-jet plasma generator with gas vortex and magnetic flux stabilization. Through the use of scanning electron microscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy, we observed the formation of a nickel diamond composite with a core-shell structure, where DN serves as the core and Ni nanoclusters form the shell (DN@Ni). The results of voltammetric analysis indicated that DN@Ni, when deposited on a graphite electrode, exhibited significant electrocatalytic activity in the oxidation of methanol and paracetamol in an alkaline electrolyte.
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