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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
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    Effect of a restricted geometry on thermal and dielectric properties of NH4HSO4 ferroelectric / E. A. Mikhaleva [et al.] // Ferroelectrics. - 2017. - Vol. 513, Is. 1. - P. 44-50, DOI 10.1080/00150193.2017.1350436. - Cited References:17. - The reported study was partially supported by the Russian Foundation for Basic Research (RFBR), research project No. 16-32-00092 mol_a. . - ISSN 0015-0193. - ISSN 1563-5112
   Перевод заглавия: Влияние ограниченной геометрии на тепловые и диэлектрические свойства сегнетоэлектриков NH4HSO4

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
   AMMONIUM
   CAPACITY
   SULFATE
   KH2PO4
Кл.слова (ненормированные):
Ferroelectric -- phase transition -- porous glass -- nanocomposite
Аннотация: Heat capacity, thermal dilatation, sensitivity to pressure and permittivity of NH4HSO4 embedded into glass matrices with a pore size of 320 nm and 46 nm were studied. Large difference in the thermal expansion of both glass and ferroelectric leads to a "clamped" state of NH4HSO4 in nanocomposites and to the phase transition temperatures change. The restricted geometry does not effect on the order of successive transformations in NH4HSO4 but is accompanied by a significant reduction in entropy of phase transitions. The behavior of DTA-signal and permittivity show the expansion of the temperature range of the ferroelectric phase under hydrostatic pressure.

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Доп.точки доступа:
Mikhaleva, E. A.; Михалева, Екатерина Андреевна; Flerov, I. N.; Флёров, Игорь Николаевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Gorev, M. V.; Горев, Михаил Васильевич; Bogdanov, E. V.; Богданов, Евгений Витальевич; Bondarev, V. S.; Бондарев, Виталий Сергеевич; Korotkov, L. N.; Rysiakiewicz-Pasek, E.; Russian Foundation for Basic Research (RFBR) [16-32-00092 mol_a]; Russia/CIS/Baltic/Japan Symposium on Ferroelectricity(13 ; 2016 ; Jun. ; 19-23 ; Matsue, Japan)
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    Effect of a restricted geometry on thermal and dielectric properties of NH4HSO4 ferroelectric / E. A. Mikhaleva [et al.] // Joint 13th Russia/CIS/Baltic/Japan Symp. on Ferroelectricity and Int. Workshop on Relaxor Ferroelectrics (RCBJSF-IWRF 2016) : book of abstracts. - 2016. - Ст. P-18. - References: 2
   Перевод заглавия: Влияние ограниченной геометрии на тепловые и диэлектрические свойства сегнетоэлектрика NH4HSO4

Материалы конференции

Доп.точки доступа:
Mikhaleva, E. A.; Михалева, Екатерина Андреевна; Flerov, I. N.; Флёров, Игорь Николаевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Gorev, M. V.; Горев, Михаил Васильевич; Bogdanov, E. V.; Богданов, Евгений Витальевич; Bondarev, V. S.; Бондарев, Виталий Сергеевич; Korotkov, L. N.; Коротков Л. Н.; Dotsenko, I. I.; Доценко И. И.; Rysiakiewicz-Pasek, E.; Russia/CIS/Baltic/Japan Symposium on Ferroelectricity(13 ; 2016 ; Jun. ; 19-23 ; Matsue, Japan); International Workshop on Relaxor Ferroelectrics(2016 ; Jun. ; 19-23 ; Matsue, Japan)
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    Effect of restricted geometry and external pressure on the phase transitions in ammonium hydrogen sulfate confined in a nanoporous glass matrix / E. A. Mikhaleva [et al.] // J. Mater. Sci. - 2018. - Vol. 53, Is. 15. - P. 12132–12144, DOI 10.1007/s10853-018-2467-1. - Cited References: 44. - The reported study was funded by Russian Foundation for Basic Research (RFBR) according to the Research Project No. 16-32-00092 mol_a. . - ISSN 0022-2461
   Перевод заглавия: Влияние ограниченной геометрии и внешнего давления на фазовые переходы в кислом сульфате аммония заключенном в нанопористую стеклянную матрицу
Кл.слова (ненормированные):
Hydraulics -- Hydrostatic pressure -- Permittivity -- Pore size -- Specific heat -- Sulfur compounds -- Thermal expansion
Аннотация: A study of heat capacity, thermal dilatation, susceptibility to hydrostatic pressure, permittivity and polarization loops was carried out on NH4HSO4–porous glass nanocomposites (AHS + PG) as well as empty glass matrices. The formation of dendrite clusters of AHS with a size, dcryst, exceeding the pore size was found. An insignificant anisotropy of thermal expansion of AHS + PG showing statistically uniform distribution of AHS with random orientations of nanocrystallites over the matrix was observed. The effect of internal and external pressures on thermal properties and permittivity was studied. At the phase transition P-1 ↔ Pc, a strongly nonlinear decrease in the entropy ΔS2 and volume strain (ΔV/V)T2 was observed with decreasing dcryst. The linear change in temperatures of both phase transitions P-1 ↔ Pc ↔ P21/c under hydrostatic pressure is accompanied by the expansion of the temperature range of existence of the ferroelectric phase Pc, while this interval narrows as dcryst decreases.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 50, Bld. 38, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Astafijev Krasnoyarsk State Pedagogical University, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
Krasnoyarsk State Agrarian University, Krasnoyarsk, Russian Federation
Voronezh State Technical University, Voronezh, Russian Federation
Division of Experimental Physics, Faculty of Fundamental Problems of Technology, Wroclaw University of Science and Technology, Wroclaw, Poland

Доп.точки доступа:
Mikhaleva, E. A.; Михалева, Екатерина Андреевна; Flerov, I. N.; Флёров, Игорь Николаевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Gorev, M. V.; Горев, Михаил Васильевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bogdanov, E. V.; Богданов, Евгений Витальевич; Bondarev, V. S.; Бондарев, Виталий Сергеевич; Korotkov, L. N.; Rysiakiewicz-Pasek, E.
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Electromagnetic density of states and absorption of radiation by aggregates of nanospheres with multipole interactions / V. A. Markel [et al.] // Phys. Rev. B. - 2004. - Vol. 70, Is. 5. - Ст. 54202, DOI 10.1103/PhysRevB.70.054202. - Cited References: 81 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
DISCRETE-DIPOLE APPROXIMATION
   ENHANCED RAMAN-SCATTERING
   METAL FRACTAL CLUSTERS
   OPTICAL-PROPERTIES
   SELECTIVE PHOTOMODIFICATION
   DISORDERED CLUSTERS
   NUMERICAL-SIMULATION
   SPECTRAL DEPENDENCE
   PARTICULATE MATTER
   LIGHT-SCATTERING
Кл.слова (ненормированные):
carbon -- iron -- palladium -- silver -- article -- dipole -- electromagnetic field -- geometry -- mathematical analysis -- molecular interaction -- nanoparticle -- radiation absorption
Аннотация: We calculate the quasistatic electromagnetic density of states for aggregates of touching spheres, in particular, linear chains and computer-generated random fractal aggregates. Multipole moments with orders of up to L=64 are taken into account for random aggregates with the number of particles of up to N=100 and up to L=8000 for linear chains. Extensive comparisons with the dipole approximation and geometrical cluster renormalization method are performed. Extinction spectra are calculated for several metals and black carbon. Long wavelength electromagnetic properties of fractal aggregates are considered in details.

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Держатели документа:
Univ Penn, Dept Radiol, Philadelphia, PA 19104 USA
Jackson State Univ, Dept Phys, Jackson, MS 39217 USA
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Russia
Krasnoyarsk State Tech Univ, Dept Phys & Engn, Krasnoyarsk 660028, Russia
Natl Acad Sci Ukraine, Inst Surface Chem, UA-03164 Kiev, Ukraine
ИФ СО РАН
Department of Radiology, University of Pennsylvania, Philadelphia, PA 19104, United States
Department of Physics, Jackson State University, Jackson, MS 39217, United States
L. V. Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Krasnoyarsk 660036, Russian Federation
Moscow Inst. of Phys. and Technology, Dolgoprudny, Moscow Region 141700, Russian Federation
Dept. of Physics, and Engineering, Krasnoyarsk State Tech. University, Krasnoyarsk 660028, Russian Federation
Institute of Surface Chemistry, Natl. Academy of Sciences of Ukraine, 17 General Naumov St., 03164 Kiev, Ukraine

Доп.точки доступа:
Markel, V. A.; Pustovit, V. N.; Karpov, S. V.; Карпов, Сергей Васильевич; Obuschenko, A. V.; Gerasimov, V. S.; Герасимов, Валерий Сергеевич; Isaev, I. L.; Исаев, Иван Леонидович
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    Endorsing a hidden plasmonic mode for enhancement of LSPR sensing performance in evolved metal–insulator geometry using an unsupervised machine learning algorithm / N. Bhalla, A. Thakur, I. S. Edelman, R. D. Ivantsov // ACS Phys. Chem. Au. - 2022. - Vol. 2, Is. 6. - P. 459-467, DOI 10.1021/acsphyschemau.2c00033. - Cited References: 35 . - ISSN 2694-2445
   Перевод заглавия: Обнаружение скрытой плазмонной моды для усиления локального поверхностного плазмонного резонанса (ЛППР). Увеличение чувствительности усовершенствованной геометрии металл-изолятор с использованием самообучающегося машинного алгоритма
Дескрипторы: LSPR -- Plasmonics -- PCA -- Deconvolution -- Sensors
Аннотация: Large-area nanoplasmonic structures with pillared metal–insulator geometry, also called nanomushrooms (NM), consist of an active spherical-shaped plasmonic material such as gold as its cap and silicon dioxide as its stem. NM is a geometry which evolves from its precursor, nanoislands (NI) consisting of aforementioned spherical structures on flat silicon dioxide substrates, via selective physical or chemical etching of the silicon dioxide. The NM geometry is well-known to provide enhanced localized surface plasmon resonance (LSPR) sensitivity in biosensing applications as compared to NI. However, precise optical phenomenon behind this enhancement is unknown and often associated with the existence of electric fields in the large fraction of the spatial region between the pillars of NM, usually accessible by the biomolecules. Here, we uncover the association of LSPR enhancement in such geometries with a hidden plasmonic mode by conducting magneto-optics measurements and by deconvoluting the absorbance spectra obtained during the local refractive index change of the NM and NI geometries. By the virtue of principal component analysis, an unsupervised machine learning technique, we observe an explicit relationship between the deconvoluted modes of LSPR, the differential absorption of left and right circular polarized light, and the refractive index sensitivity of the LSPR sensor. Our findings may lead to the development of new approaches to extract unknown properties of plasmonic materials or establish new fundamental relationships between less understood photonic properties of nanomaterials.

https://doi.org/10.1021/acsphyschemau.2c00033
Держатели документа:
Nanotechnology and Integrated Bioengineering Centre (NIBEC), School of Engineering, Ulster University, Jordanstown, Shore Road, Newtownabbey, Northern Ireland BT37 0QB, United Kingdom
Healthcare Technology Hub, Ulster University, Jordanstown, Shore Road, Newtownabbey, Northern Ireland BT37 0QB, United Kingdom
Amity Institute of Nanotechnology, Amity University Haryana, Gurugram, Haryana 122413, India
Kirensky Institute of Physics, FRC KSC Siberian Branch of Russian Academy of Sciences, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Bhalla, Nikhil; Thakur, Atul; Edelman, I. S.; Эдельман, Ирина Самсоновна; Ivantsov, R. D.; Иванцов, Руслан Дмитриевич
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Extended Discrete Interaction Model: Plasmonic Excitations of Silver Nanoparticles / V. I. Zakomirnyi [et al.] // J. Phys. Chem. C. - 2019. - Vol. 123, Is. 47. - P. 28867-28880, DOI 10.1021/acs.jpcc.9b07410. - Cited References: 64. - H.Å. and V.I.Z. acknowledge the support of the Russian Science Foundation (project no. 18-13-00363). L.K.S. acknowledges the support of Carl Tryggers Stifetelse, project no. CTS 18-441. . - ISSN 1932-7447
Кл.слова (ненормированные):
Aspect ratio -- Geometry -- Nanorods -- Optical properties -- Plasmonics -- Silver nanoparticles
Аннотация: We present a new atomistic model for plasmonic excitations and optical properties of metallic nanoparticles, which collectively describes their complete response in terms of fluctuating dipoles and charges that depend on the local environment and on the morphology of the composite nanoparticles. Being atomically dependent, the total optical properties, the complex polarizability, and the plasmonic excitation of a cluster refer to the detailed composition and geometric characteristics of the cluster, making it possible to explore the role of the material, alloy mixing, size, form shape, aspect ratios, and other geometric factors down to the atomic level and making it useful for the design of plasmonic particles with particular strength and field distribution. The model is parameterized from experimental data and, at present, practically implementable for particles up to more than 10 nm (for nanorods even more), thus covering a significant part of the gap between the scales where pure quantum calculations are possible and where pure classical models based on the bulk dielectric constant apply. We utilized the method to both spherical and cubical clusters along with nanorods where we demonstrate both the size, shape, and ratio dependence of plasmonic excitations and connect this to the geometry of the nanoparticles using the plasmon length.

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Держатели документа:
Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, Royal Institute of Technology, Stockholm, SE-10691, Sweden
Federal Siberian Research Clinical Centre under FMBA of Russia, Kolomenskaya 26, Krasnoyarsk, 660037, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Physics, Kaunas University of Technology, Kaunas, LT-51368, Lithuania
College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, China

Доп.точки доступа:
Zakomirnyi, V. I.; Закомирный, Вадим Игоревич; Rinkevicius, Z.; Baryshnikov, G. V.; Sorensen, L. K.; Agren, H.
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Features of the intensity behavior of Kramers doublet components in NdFe3(BO3)4 in the transverse Zeeman geometry / I. S. Kachur [et al.] // Low Temp. Phys. - 2017. - Vol. 43, Is. 5. - P. 590-596, DOI 10.1063/1.4990018. - Cited References: 34 . - ISSN 1063-777X
Аннотация: Nontrivial magnetic field dependence of the polarization of the Kramers doublet absorption lines (15 971-15 978 cm-1) was observed in the range of the 4I9/2 → 2H11/2 optical transition of Nd3+ ion in an easy-plane antiferromagnet NdFe3(BO3)4 in the transversal Zeeman effect geometry. Values of the transversal g factor and the effective exchange field with Fe3+ magnetic subsystem were determined for the excited state of Nd3+ from the field dependence of the doublet splitting. A semiempirical equation was proposed for the description of the field dependence of the intensities of the polarized components of the absorption lines corresponding to the Kramers doublet 15 971-15 978 cm-1. Besides the scaling factors, the equation contains only the independently determined magnitudes of exchange fields for the ground and excited states as parameters.

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Публикация на русском языке Особенности поведения интенсивностей компонент крамерсова дублета в NdFe3(BO3)4 в поперечной зеемановской геометрии [Текст] / И. С. Качур [и др.] // Физ. низких температур : Физико-технический институт низких температур им. Б. И. Веркина НАН Украины, 2017. - Т. 43 Вып. 5. - С. 738-747

Держатели документа:
B.I. Verkin Institute for Low Temperature Physics and Engineering, National Academy of Sciences of Ukraine, 47 Nauki Ave., Kharkov, Ukraine
L.V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, 50 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kachur, I. S.; Kurnosov, V. S.; Piryatinskaya, V. G.; Yeremenko, A. V.; Gudim, I. A.; Гудим, Ирина Анатольевна
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Magnetic tunnel junction in the current-in-plane geometry: Magnetoresistance; photovoltaic effect [Text] / N. V. Volkov, E. V. Eremin [et al.] // Rare Metals. - 2009. - Vol. 28, Spec. Issue. - P170-173

Доп.точки доступа:
Volkov, N.V.; Eremin, E.V.; Patrin, G.S.; Kim, P.D.
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10.

Magnetic tunnel structures in the current-in-plane geometry: channel switching, magnetoresistance, and photovoltaic effect [Text] / N. V. Volkov, E. V. Eremin [et al.] // IV Euro-Asian Symposium "Trends in MAGnetism" Nanospintronics (EASTMAG-2010). School for young scientist "Spintronics" : June 28 - Lule 2, 2010"Book of abstracts. - Ekaterinburg, 2010. - P. 38

РИНЦ

Доп.точки доступа:
Volkov, N.V.; Eremin, E.V.; Tarasov, A.S.; Patrin, G.S.; Kim, P.D.; Varnakov, S.N.; Ovchinnikov, S.G.; Euro-Asian Symposium "Trends in MAGnetism"(4 ; 2010 ; Jun.-Jul. ; Ekaterinburg); "Trends in MAGnetism", Euro-Asian Symposium(4 ; 2010 ; Jun.-Jul. ; Ekaterinburg); Уральское отделение РАН
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