Search results for "Van der Waals"
showing 10 items of 203 documents
Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.
2015
Combined quantum mechanics/molecular mechanics (QM/MM) methods allow computations on chemical events in large molecular systems. Here, we have tested the suitability of the standard CHARMM27 forcefield Lennard-Jones van der Waals (vdW) parameters for the treatment of nucleic acid bases in QM/MM calculations at the B3LYP/6-311+G(d,p)-CHARMM27 level. Alternative parameters were also tested by comparing the QM/MM hydrogen bond lengths and interaction energies with full QM [B3LYP/6-311+G(d,p)] results. The optimization of vdW parameters for nucleic acid bases is challenging because of the likelihood of multiple hydrogen bonds between the nucleic acid base and a water molecule. Two sets of optim…
Force interactions and adhesion of gold contacts using a combined atomic force microscope and transmission electron microscope
2002
Force interactions and adhesion of gold contacts using a combined atomic force microscope and transmission electron microscope
Assessment of Polarity in GaN Self-Assembled Nanowires by Electrical Force Microscopy
2015
In this work, we demonstrate the capabilities of atomic force microscopies (AFMs) for the nondestructive determination of the polarity of GaN nanowires (NWs). Three complementary AFMs are analyzed here: Kelvin probe force microscopy (KPFM), light-assisted KPFM, and piezo-force microscopy (PFM). These techniques allow us to assess the polarity of individual NWs over an area of tens of μm(2) and provide statistics on the polarity of the ensemble with an accuracy hardly reachable by other methods. The precise quantitative analysis of the tip-sample interaction by multidimensional spectroscopic measurements, combined with advanced data analysis, has allowed the separate characterization of elec…
Layer-dependent mechanical properties and enhanced plasticity in the van der Waals chromium trihalide magnets
2020
The mechanical properties of magnetic materials are instrumental for the development of the magnetoelastic theory and the optimization of strain-modulated magnetic devices. In particular, two-dimensional (2D) magnets hold promise to enlarge these concepts into the realm of low-dimensional physics and ultrathin devices. However, no experimental study on the intrinsic mechanical properties of the archetypal 2D magnet family of the chromium trihalides has thus far been performed. Here, we report the room temperature layer-dependent mechanical properties of atomically thin CrI3 and CrCl3, finding that bilayers of CrI3 and CrCl3 have Young's moduli of 62.1 GPa and 43.4 GPa, with the highest sust…
Ligand entrapment in twofold interpenetrating PtS matrixes by metallo-organic frameworks.
2003
Single-crystal X-ray crystallography was used to determine the structures of four metallo-organic frameworks (MOFs). A dendritic tetradentate ligand (tetrakis(isonicotinoxymethyl)methane, TINM) was used with first-row transition-metal elements copper, nickel, and cobalt to synthesize MOFs with a PtS interpenetration, due to both planar and tetrahedral junctions being present in the framework. Two different polymeric complexes, 1 and 2, were obtained from similar starting materials, TINM and Cu(NO(3))(2).3H(2)O, but different solvents. The use of dichloromethane in addition to methanol and water promoted the coordination of nitrate ions to the copper. With only methanol and water used as sol…
Molecular dynamics near the glass transition
1993
Solid state 13C NMR spectroscopy has been applied to investigate the time scale and the geometry of rotational motions near the glass transition of the low-molar-mass van der Waals glass former 1,3,5-tri-α-naphthylbenzene (T g = 342 K). Two-dimensional 13C exchange spectra were taken between 347 and 372 K. With the principal values of the 13C chemical shift tensors determined from 13C CP/MAS spectra and static one-dimensional 13C spectra, the two-dimensional spectra are interpreted according to the isotropic rotational diffusional model to yield mean correlation times τ0 in the range 10 ms ˇ- τ0 ˇ- 50 s, and a log-Gaussian distribution of correlation times with a width of 1·5 decades. The m…
Controlling the anisotropy of a van der Waals antiferromagnet with light
2020
Ultrafast optical control of magnetic anisotropy in a van der Waals antiferromagnet activates a sub-THz two-dimensional magnon.
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
2020
The authors acknowledge the assistance of the University Computer Center of Saint‐Petersburg State University in the accomplishment of high‐performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp‐2018/2‐0353 for financial support.
Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study
2020
First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a [Formula: see text]-[Formu…
Out-of-plane transport of 1T-TaS2/graphene-based van der Waals heterostructures
2021
Due to their anisotropy, layered materials are excellent candidates for studying the interplay between the in-plane and out-of-plane entanglement in strongly correlated systems. A relevant example is provided by 1T-TaS2, which exhibits a multifaceted electronic and magnetic scenario due to the existence of several charge density wave (CDW) configurations. It includes quantum hidden phases, superconductivity and exotic quantum spin liquid (QSL) states, which are highly dependent on the out-of-plane stacking of the CDW. In this system, the interlayer stacking of the CDW is crucial for the interpretation of the underlying electronic and magnetic phase diagram. Here, thin-layers of 1T-TaS2 are …