Search results for: VAN DER WAALS INTERACTIONS
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Enhancing capabilities of Atomic Force Microscopy by tip motion harmonics analysis
PublicationMotion of a tip used in an atomic force microscope can be described by the Lennard-Jones potential, approximated by the van der Waals force in a long-range interaction. Here we present a general framework of approximation of the tip motion by adding three terms of Taylor series what results in non-zero harmonics in an output signal. We have worked out a measurement system which allows recording of an excitation tip signal and its...
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Studies of Nonlinear Sound Dynamics in Fluids Based on the Caloric Equation of State
PublicationThe sound speed and parameters of nonlinearity B/A, C/A in a fluid are expressed in terms of coefficients in the Taylor series expansion of an excess internal energy, in powers of excess pressure and density. That allows to conclude about features of the sound propagation in fluids, the internal energy of which is known as a function of pressure and density. The sound speed and parameters of nonlinearity in the mixture consisting...
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Thermal Buckling Analysis of Circular Bilayer Graphene sheets Resting on an Elastic Matrix Based on Nonlocal Continuum Mechanics
PublicationIn this article, the thermal buckling behavior of orthotropic circular bilayer graphene sheets embedded in the Winkler–Pasternak elastic medium is scrutinized. Using the nonlocal elasticity theory, the bilayer graphene sheets are modeled as a nonlocal double–layered plate that contains small scale effects and van der Waals (vdW) interaction forces. The vdW interaction forces between the layers are simulated as a set of linear springs...
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Amplitude-distance spectroscopy in semi-contact mode
Open Research DataSince it was invented by Binnig et al. in 1986, atomic force microscopy (AFM) plays a key role in science and technology at the nanoscale. AFM is a microscopic technique that visualizes the surface topography using the attractive and repulsive forces of interaction between several atoms (in theory) of a blade attached to the end of the probe lever and...
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Study of ZrS3-based field-effect transistors toward the understanding of the mechanisms of light-enhanced gas sensing by transition metal trichalcogenides
PublicationExtending knowledge of the properties of low-dimensional van der Waals materials, including their reactivity to the ambiance, is important for developing innovative electronic and optoelectronic devices. Transition metal trichalcogenides with tunable optical band gaps and anisotropic conductivity are an emerging class among low- dimensional structures with the possibility of gate tunability and photoreactivity. These properties...
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Polytypism and superconductivity in the NbS2 system
PublicationWe report on the phase formation and the superconducting properties in the NbS2 system. Specifically, we have performed a series of standardized solid-state syntheses in this system, which allow us to establish a comprehensive synthesis map for the formation of the two polytypes 2H-NbS2 and 3R-NbS2, respectively. We show that the identification of two polytypes by means of X-ray diffraction is not always unambiguous. Our physical...
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Structural changes of water caused by non-electrolytes: Volumetric and compressibility approach for urea-like analogues
PublicationHydration of thiourea (TU), hydroxyurea (HU, hydroxycarbamide), acetone (AC, 2-propanone) and dimethyl sulfoxide (DMSO) has been investigated with the help of the volumetric and compression measurement. The apparent molar volumes and the apparent molar isentropic (adiabatic) compression have been calculated from the density and speed of sound data at temperatures ranging from 288.15 to 308.15 K at atmospheric pressure (0.1 MPa)....
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Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS2 devices
PublicationWe report on the depinning of nearly commensurate charge-density waves in 1T-TaS2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS2 is not accompanied by an observable abrupt increase in electric current—in striking contrast...
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(3,5-Dimethylpyridine)bis(tri-tert-butoxysilanethiolato)zinc(II)
PublicationMetodą rentgenowskiej analizy strukturalnej oznaczono strukturę kompleksu 3,5-dimetylopirydyny z Bis(tri-tert-butoksysilanotiolanem)cynku. Atom cynku wykazuje koordynację zniekształconej bipiramidy trygonalnej. Sieć krystaliczna jest stabilizwana tylko poprzez oddziaływania van der Waalsa.
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Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublicationMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
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Multiple solutions of indefinite elliptic systems via a Galerkin-type Con- ley index theory
PublicationW pracy wykazano prawdziwość hipotezy Angenenta i van der Vorsta dotyczącąilości rozwiązań pewnego układu eliptycznego. Liczbę rozwiazań szacuje się zdołu przy pomocy niezmiennika topologicznego zwanego uogólnionym indeksemMorse`a. W dowodzie stosuje sie niezmienniczy index Conleya w przestrzeniachHilberta.
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Electro-thermal buckling of elastically supported double-layered piezoelectric nanoplates affected by an external electric voltage
PublicationPurpose Thermal buckling of double-layered piezoelectric nanoplates has been analyzed by applying an external electric voltage on the nanoplates. The paper aims to discuss this issue. Design/methodology/approach Double-layered nanoplates are connected to each other by considering linear van der Waals forces. Nanoplates are placed on a polymer matrix. A comprehensive thermal stress function is used for investigating thermal buckling....
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A resistivity peak close to Tc in Nd2-xCexCuO4-y single crystals.
PublicationW pracy dyskutowane jest maximum oporu elektrycznego występujące tuż powyżej temperatury przejścia nadprzewodzącego. Maksimum jest obserwowane tylko przy jednej z dwóch możliwych konfiguracji pomiarowych w metodzie van der Pauw.Proponowany, na bazie niejednorodności składu ceru, prosty model wyjaśnia w pełni pochodzenie efektu.
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Zautomatyzowane pomiary rezystywności i ruchliwości w tlenkach półprzewodnikowych SnO2
PublicationRozdział opisuje pomiar rezystywności zmodyfikowaną metodą van der pauwa, oraz ruchliwości nośników metodą hallowską. w pracy opisano stanowisko pomiarowe. zaprezentowano program komputerowy niezbędny do przeprowadzenia pomiarów, a także wyniki pomiarów elektrycznych cienkiej warstwy tlenku cyny. badana warstwa została naniesiona na szklane podłoże metodą rozpylania magnetronowego.
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Non-linear static stability of bi-layer carbon nanosheets resting on an elastic matrix under various types of in-plane shearing loads in thermo-elasticity using nonlocal continuum
PublicationIn this research, the shear and thermal buckling of bi-layer rectangular orthotropic carbon nanosheets embedded on an elastic matrix using the nonlocal elasticity theory and non-linear strains of Von-Karman was studied. The bi-layer carbon sheets were modeled as a double-layered plate, and van der Waals forces between layers were considered. The governing equations and boundary conditions were obtained using the first order shear...
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Nonlinear free and forced vibrations of a dielectric elastomer-based microcantilever for atomic force microscopy
PublicationThe majority of atomic force microcode (AFM) probes work based on piezoelectric actuation. However, some undesirable phenomena such as creep and hysteresis may appear in the piezoelectric actuators that limit their applications. This paper proposes a novel AFM probe based on dielectric elastomer actuators (DEAs). The DE is modeled via the use of a hyperelastic Cosserat model. Size effects and geometric nonlinearity are included...
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(3,5-Dimethylpyridine)bis(tri-tert-butoxysilanethiolato)cadmium(II)
PublicationTytułowy związek jest molekularnym, heteroleptycznym tiolanem kadmu zawierającym jako dodatkowy ligand 3,5-dimetylopirydynę. Jon kadmu(II) znajduje się w centrum bipiramidy o podstawie trójkątnej, utworzonej przez 5 atomów - 2 atomy siarki, 2 atomy tlenu i jeden atom azotu. Między cząsteczkami kompleksu upakowanymi w krysztale nie ma oddziaływań innych niż oddziaływania van der Waalsa.
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublicationTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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O-4-Chlorobenzoyl diphenylselenophosphinate
PublicationTytułowy związek difenyloselenofosfinian O-4-chlorobenzoilu krystalizuje w układzie jednoskośnym, w grupie P21/c. Upakowanie molekuł w krysztale wskazuje na oddziaływania van der Waalsa pomiędzy pierścieniami aromatycznymi reszt acylowych. Z kolei kąt dwuścienny pomiędzy pierścieniami fenylowymi reszty fosforowej wynosi 72.64 (14) stopni. Geometrię cząsteczki badanego związku porównano z opisanymi w litaraturze chemicznej estrami...