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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sadreev A. F., Sukhinin Y. V.
Заглавие : Phase transitions in a system of CH3(CH2)(n-1) self-assembled on the Au(111) crystal surface
Место публикации : Phys. Rev. B: AMERICAN PHYSICAL SOC, 1996. - Vol. 54, Is. 24. - P17966-17973. - ISSN 1098-0121, DOI 10.1103/PhysRevB.54.17966
Примечания : Cited References: 44
Предметные рубрики: ORGANIZED MOLECULAR ASSEMBLIES
ALKYL THIOL MONOLAYERS
STRUCTURAL CHARACTERIZATION
DYNAMICS SIMULATION
DEVILS STAIRCASE
GOLD SURFACES
FILMS
MODEL
CHAIN
DIFFRACTION
Аннотация: The n-alkanethiols CH3(CH2)(n-1) on the crystal surface of gold (111) are considered. Couplings between atoms (C, H) of the n-alkanethiols were modelled by the Morse potential, and couplings between the n-alkanethiols and the crystal surface were modelled by 12-3 potentials. Because of symmetry Z(2) of the n-alkanethiols in a tilted state, the system can be reduced to the Ising model on the triangular lattice, the phase diagram of which can be explicitly considered. Depending on the choice of the coupling parameters, the ordered state of the system may form an incommensurate or 2X1 superstructure. The temperatures of the phase transition, equilibrium tilting, twisting, and azimuthal angles are found to depend on the Morse coupling constants.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhinin Y. V.
Заглавие : Phase transitions in self-assembled monolayers of alkanethiols containing the polar group
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 1998. - Vol. 87, Is. 1. - P115-122. - ISSN 1063-7761, DOI 10.1134/1.558645
Примечания : Cited References: 38
Предметные рубрики: ORGANIZED MOLECULAR ASSEMBLIES
ALKYL THIOL MONOLAYERS
STRUCTURAL CHARACTERIZATION
DYNAMICS SIMULATION
LANGMUIR MONOLAYER
SURFACES
GOLD
FILMS
AU(111)
MODEL
Аннотация: Equilibrium states of the system of self-assembled monolayers (SAMs) of n-alkanethiol molecules HS(CH2)(n-1)(X) with polar group X chemiabsorbed on the Au(111) crystal surface are considered. The couplings between the atoms (C, H) of the n-alkanethiols are approximated by the Lennard-Jones potential. The couplings between the n-alkanethiols and the crystal surface are approximated by the 12-3 potential. The interactions of polar groups and the self-images with the metal substrate are taken into consideration. The phase-transition temperatures, the structural order and equilibrium tilt, and the twist and azimuthal angles of the macromolecules, which depend on the dipole moments, are found. (C) 1998 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gunyakov V. A., Parshin A. M., Shabanov V. F.
Заглавие : Investigation of the nematic-ferroelectric interface under a strong magnetic field
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 1998. - Vol. 105, Is. 12. - P761-765. - ISSN 0038-1098, DOI 10.1016/S0038-1098(97)10221-6
Примечания : Cited References: 14
Предметные рубрики: ANCHORING ENERGY
LIQUID-CRYSTAL
WALL INTERFACE
SURFACE
TRANSITION
Ключевые слова (''Своб.индексиров.''): ferroelectrics--liquid crystals--surfaces and interfaces--phase transitions--light absorption
Аннотация: The behaviour of methoxy benzylidene butyl aniline (MBBA) nematic liquid crystal on the;cleavage surface of triglycine sulphate under a strong magnetic field has been investigated. With the saturation regime obtained for the liquid crystal cell in fields up to 100 kOe, for the first time the possibility appears to determine not only the ordinary anchoring coefficient W-2, but the effective anchoring energy W* without any fitting procedure. Considerable difference in these parameters (two orders of magnitude) disagrees with "electrical" corrections of the Rapini-Papoular approximation. This discrepancy is connected with the surface polarization caused by spontaneous ordering of longitudinal components of MBBA molecular dipoles on interface. The form of the anisotropic interaction potential for such interfaces has to take into account polar effects in near-surface layers of the liquid crystal. (C) 1998 Elsevier Science Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nasluzov V. A., Rivanenkov V. V., Gordienko A. B., Neyman K. M., Birkenheuer U., Rosch N.
Заглавие : Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2001. - Vol. 115, Is. 17. - P8157-8171. - ISSN 0021-9606, DOI 10.1063/1.1407001
Примечания : Cited References: 88
Предметные рубрики: TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Ключевые слова (''Своб.индексиров.''): atoms--binding energy--computer simulation--electron energy levels--electronic structure--magnesia--oxygen--palladium--polarization--probability density function--quantum theory--relaxation processes--charged defects--cluster embedding--elastic polarizable environment--electron affinity--oxygen vacancies--adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sadreev A. F., Sukhunin Y. V., Petoral R. M., Uvdal K.
Заглавие : Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2004. - Vol. 120, Is. 2. - P954-960. - ISSN 0021-9606, DOI 10.1063/1.1631920
Примечания : Cited References: 38
Предметные рубрики: MOLECULAR-DYNAMICS SIMULATION
HYDROGEN-BOND
MONOLAYERS
MODEL
GOLD
PEPTIDES
ALKANETHIOLS
ACTIVATION
FILMS
CYS
Ключевые слова (''Своб.индексиров.''): gold--ground state--hydrogen bonds--molecules--phase transitions--self assembly--surfaces--temperature--arg-cysteamines--crystal surface--dipole moments--dipole-dipole interactions--molecular dynamics
Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krakhalev M. N., Prishchepa O. O., Zyryanov V. Ya.
Заглавие : Inverse mode of ion-surfactant method of director reorientation inside nematic droplets
Место публикации : Mol. Cryst. Liquid Cryst. - 2009. - Vol. 512, Is. 1. - P.1998-2003. - ISSN 1542-1406, DOI 10.1080/15421400903050814
Примечания : Cited Reference Count: 8. - Гранты: This work was partially supported by the grants Nos. NSh-3818.2008.3; 02.740.11.0220, and No. 08-03-01007 of RFBR, and Nos. 27.1; 110; 144 of SB RAS. M. Krakhalev acknowledges the financial support from K. I. Zamaraev MBN Foundation. O. Prishchepa acknowledges the financial support from Russian Science Support Foundation.Финансирующая организация: RFBR [NSh-3818.2008.3, 02.740.11.0220, 08-03-01007]; SB RAS [27.1; 110; 144]; Zamaraev MBN Foundation; Russian Science Support Foundation
Ключевые слова (''Своб.индексиров.''): electrically commanded surfaces--ion surfactant--nematic--polymer dispersed liquid crystals--surface anchoring--electrically commanded surfaces--ion surfactant--nematic--polymer dispersed liquid crystals--surface anchoring--applied voltages--crossed polarizers--director fields--director reorientation--droplet structure--electrically commanded surfaces--high concentration--homeotropic--initial state--ionic modification--liquid-crystal droplets--nematic droplets--nematic polymer--surface-active cations--surface-anchoring--trimethyl--ammonium compounds--cationic surfactants--crystals--drop formation--dyes--ionization of liquids--ions--liquid crystal displays--liquid crystals--liquids--nematic liquid crystals
Аннотация: Inverse mode of a novel electrooptical effect caused by the ionic modification of boundary conditions has been studied for liquid crystal droplets. We have considered the droplets of nematic 5CB doped with cationic surfactant cetyl-trimethyl-ammonium-bromide and dispersed in polyvinyl alcohol. In the initial state the surface anchoring was normal on the whole interface due to the high concentration of homeotropic surfactant. Applied voltage results in the purification of a section of the interface from the surface-active cations thereby restoring here a tangential anchoring and stimulating the significant transformation of droplet structure. At that three different types of director field distribution can be realized within the same droplet. The proper textures of the droplet both in the crossed polarizers and without analyzer are considered.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Thermoactivated transport of molecules H-2 in narrow single-wall carbon nanotubes
Коллективы : RFBR [0602-16132]
Разночтения заглавия :авие SCOPUS: Thermoactivated transport of molecules H 2 in narrow single-wall carbon nanotubes
Место публикации : Eur. Phys. J. B: SPRINGER, 2009. - Vol. 69, Is. 3. - P363-368. - ISSN 1434-6028, DOI 10.1140/epjb/e2009-00152-1
Примечания : Cited References: 40. - We are grateful to S. G. Ovchinnikov for discussions. This work has been supported by RFBR grant 0602-16132.
Предметные рубрики: DIFFUSION
NANOPORES
ENERGY
MOTION
FLUIDS
Ключевые слова (''Своб.индексиров.''): hydrogen molecule--inner potential--lennard-jones potential--periodic potentials--plane wave--potential surfaces--single-wall carbon nanotubes--thermal fluctuations--tube walls--carbon nanotubes--hydrogen--molecules--single-walled carbon nanotubes (swcn)
Аннотация: By use both of the plane wave DFT and the empirical exp-6 Lennard-Jones potential methods we calculate the inner potential in narrow single-wall carbon nanotubes (SWCNT) (6, 0), (7, 0) and (3, 3) which affects the hydrogen molecules. The inner potential forms a goffered potential surface and can be approximated as V(z,r,phi)a parts per thousand V(0)sin (2 pi z/a)+V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. The rate hoppings is substantially depends on temperature because of thermal fluctuations of tube wall.
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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) : Korshunov M. M., Zakharova E. V., Nekrasov I. A., Pchelkina Z. V., Ovchinnikov S. G.
Заглавие : The Fermi surface and the role of electronic correlations in Sm2-xCexCuO4
Коллективы :
Разночтения заглавия :авие SCOPUS: The Fermi surface and the role of electronic correlations in Sm 2-xCexCuO4
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2010. - Vol. 22, Is. 1. - Ст.15701. - ISSN 0953-8984, DOI 10.1088/0953-8984/22/1/015701
Примечания : Cited References: 35. - We would like to thank A A Kordyuk and I Eremin for useful discussions. The authors acknowledge support from RFBR (grants 08-02-00021, 10-02-00662, 08-02-91200 and 07-02-00226), the RAS programs on 'Low temperature quantum phenomena', 'Quantum physics of condensed matter' and 'Strongly correlated electrons solids', President of Russia (grants MK-614.2009.2 (IN) and MK-3227.2008.2 (ZP)), Scientific School (grant SS-1929.2008.2), Interdisciplinary UB-SB RAS project, Dynasty Foundation (ZP) and Russian Science Support Foundation (IN).
Предметные рубрики: T-C SUPERCONDUCTOR
IN-GAP STATES
SPIN CORRELATIONS
BAND
LA2-XSRXCUO4
EXCITATIONS
TRANSITION
EVOLUTION
SM2CUO4
OXIDES
Ключевые слова (''Своб.индексиров.''): antiferromagnetics--doping evolution--electron-doped--electronic correlation--emery model--experimental data--generalized tight bindings--high-t--hybrid scheme--magnetic orders--spin-liquid--tight binding model--two-regime--antiferromagnetism--cerium--cerium compounds--copper oxides--corundum--doping (additives)--fermi surface--fermions--tin--surfaces
Аннотация: Using a LDA + GTB (local density approximation + generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-T-c material Sm2-xCexCuO4. Parameters of the minimal tight-binding model for this system (the so-called three-band Emery model) were obtained within the NMTO (Nth-order muffin-tin orbital) method. The doping evolution of the dispersion and the Fermi surface in the presence of electronic correlations was investigated in two regimes of magnetic order: short-range (spin-liquid) and long-range (antiferromagnetic metal). Each regime is characterized by the specific topologies of the Fermi surfaces and we discuss their relation to recent experimental data.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin D.G., Kvashnin A.G., Avramov P. V., Chernozatonskii L.A.
Заглавие : Theoretical study of elastic properties of SiC nanowires of different shapes
Место публикации : J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P.4992-4997. - ISSN 1533-4880, DOI 10.1166/jnn.2010.2424. - ISSN 1533-4899
Примечания : Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUPФинансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
SILICON-CARBIDE
THERMAL-STABILITY
CARBON NANOTUBES
NANORODS
GROWTH
SURFACES
NANOCRYSTALS
POTENTIALS
CONSTANTS
Ключевые слова (''Своб.индексиров.''): silicon carbide--nanowires--elastic properties--dft--molecular mechanics--dft--elastic properties--molecular mechanics--nanowires--silicon carbide--atomic structure--cubic phasis--dft--effective size--elastic properties--sic nanowire--silicon carbide nanowires--theoretical study--wire geometries--young's modulus--crystal atomic structure--density functional theory--elastic moduli--elasticity--molecular mechanics--nanowires--wire--silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.
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