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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : 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
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva E. A., Flerov I. N., Kartashev A. V., Gorev M. V., Bogdanov E. V., Bondarev V. S., Korotkov L. N., Rysiakiewicz-Pasek E.
Заглавие : Effect of a restricted geometry on thermal and dielectric properties of NH4HSO4 ferroelectric
Коллективы : Russia/CIS/Baltic/Japan Symposium on Ferroelectricity , Russian Foundation for Basic Research (RFBR) [16-32-00092 mol_a]
Место публикации : Ferroelectrics. - 2017. - Vol. 513, Is. 1. - P.44-50. - ISSN 0015-0193, DOI 10.1080/00150193.2017.1350436. - ISSN 1563-5112(eISSN)
Примечания : 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.
Предметные рубрики: PHASE-TRANSITIONS
AMMONIUM
CAPACITY
SULFATE
KH2PO4
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Mikhaleva E. A., Flerov I. N., Kartashev A. V., Gorev M. V., Bogdanov E. V., Bondarev V. S., Korotkov L. N., Dotsenko I. I., Rysiakiewicz-Pasek E.
Заглавие : Effect of a restricted geometry on thermal and dielectric properties of NH4HSO4 ferroelectric
Коллективы : Russia/CIS/Baltic/Japan Symposium on Ferroelectricity, International Workshop on Relaxor Ferroelectrics
Место публикации : 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
Примечания : References: 2
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva E. A., Flerov I. N., Kartashev A. V., Gorev M. V., Molokeev M. S., Bogdanov E. V., Bondarev V. S., Korotkov L. N., Rysiakiewicz-Pasek E.
Заглавие : Effect of restricted geometry and external pressure on the phase transitions in ammonium hydrogen sulfate confined in a nanoporous glass matrix
Место публикации : J. Mater. Sci. - 2018. - Vol. 53, Is. 15. - P.12132–12144. - ISSN 00222461 (ISSN), DOI 10.1007/s10853-018-2467-1
Примечания : 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.
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Markel V. A., Pustovit V. N., Karpov S. V., Obuschenko A. V., Gerasimov V. S., Isaev I. L.
Заглавие : Electromagnetic density of states and absorption of radiation by aggregates of nanospheres with multipole interactions
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2004. - Vol. 70, Is. 5. - Ст.54202. - ISSN 1098-0121, DOI 10.1103/PhysRevB.70.054202
Примечания : Cited References: 81
Предметные рубрики: DISCRETE-DIPOLE APPROXIMATION
ENHANCED RAMAN-SCATTERING
METAL FRACTAL CLUSTERS
OPTICAL-PROPERTIES
SELECTIVE PHOTOMODIFICATION
DISORDERED CLUSTERS
NUMERICAL-SIMULATION
SPECTRAL DEPENDENCE
PARTICULATE MATTER
LIGHT-SCATTERING
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bhalla, Nikhil, Thakur, Atul, Edelman I. S., Ivantsov R. D.
Заглавие : Endorsing a hidden plasmonic mode for enhancement of LSPR sensing performance in evolved metal–insulator geometry using an unsupervised machine learning algorithm
Место публикации : ACS Phys. Chem. Au. - 2022. - Vol. 2, Is. 6. - P.459-467. - ISSN 2694-2445, DOI 10.1021/acsphyschemau.2c00033
Примечания : Cited References: 35
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
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zakomirnyi V. I., Rinkevicius Z., Baryshnikov G. V., Sorensen L. K., Agren H.
Заглавие : Extended Discrete Interaction Model: Plasmonic Excitations of Silver Nanoparticles
Место публикации : J. Phys. Chem. C. - 2019. - Vol. 123, Is. 47. - P.28867-28880. - ISSN 19327447 (ISSN), DOI 10.1021/acs.jpcc.9b07410
Примечания : 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.
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kachur I. S., Kurnosov V. S., Piryatinskaya V. G., Yeremenko A. V., Gudim I. A.
Заглавие : Features of the intensity behavior of Kramers doublet components in NdFe3(BO3)4 in the transverse Zeeman geometry
Место публикации : Low Temp. Phys: American Institute of Physics, 2017. - Vol. 43, Is. 5. - P.590-596. - ISSN 1063777X (ISSN), DOI 10.1063/1.4990018
Примечания : Cited References: 34
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volkov N.V., Eremin E.V., Patrin G.S., Kim P.D.
Заглавие : Magnetic tunnel junction in the current-in-plane geometry: Magnetoresistance; photovoltaic effect
Место публикации : Rare Metals. - 2009. - Vol. 28, Spec. Issue. - С. 170-173
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Volkov N.V., Eremin E.V., Tarasov A.S., Patrin G.S., Kim P.D., Varnakov S.N., Ovchinnikov S.G.
Заглавие : Magnetic tunnel structures in the current-in-plane geometry: channel switching, magnetoresistance, and photovoltaic effect
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Уральское отделение РАН
Место публикации : 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
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