| 1. |
- Fesenko, Olean, et al.
(author)
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Metal-graphene nanostructures for SEIRA spectroscopy
- 2020
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In: Molecular Crystals and Liquid Crystals. - : Informa UK Limited. - 1563-5287 .- 1542-1406. ; 701:1, s. 106-117
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Journal article (peer-reviewed)abstract
- Infrared spectroscopy is widely used technique for observing bioorganic materials, but sometimes scientist have to work with small amount of investigated materials and infrared light interacts poorly with nanometric size molecules. Taking into account unique electro-optical properties of graphene and metal we demonstrated possibility to use metal-graphene nanostructures for label-free detection of thymine. It was shown that IR spectra of thymine adsorbed on the composite nanostructures, such as Au "nanostars" with graphene, is more enhanced than whenthese nanoparticles are used without graphene. The enhancement in IR absorption for complex thymine/Au/graphene depends on size of Au nanoparticlesand thymine's molecular group.
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| 2. |
- Pitsevich, G. A., et al.
(author)
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Some useful correlations for H-bonded systems
- 2020
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In: Molecular Crystals and Liquid Crystals. - : Informa UK Limited. - 1542-1406 .- 1563-5287. ; 696:1, s. 15-28
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Journal article (peer-reviewed)abstract
- Structure and spectral characteristics of eight compounds with hydrogen bonds of different strength were calculated at the B3LYP/cc-pVTZ level of theory. A wide range of variation of the hydrogen bond strength in the analyzed compounds allowed us to obtain correlation dependences between the structural characteristics of the hydrogen bridge, the calculated values of the frequencies of stretching vibrations of donor hydroxyl groups, the values of the force constants of hydroxyl and hydrogen bonds, and the dissociation energies of hydrogen bonds. The obtained correlations can be used to evaluate a number of characteristics in compounds with hydrogen bonds.
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| 3. |
- Solomenko, Anastasiia G., et al.
(author)
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Deformation-induced band gap variation in phosphorene: tight-binding model vs. first-principles simulations
- 2024
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In: Molecular Crystals and Liquid Crystals. - : TAYLOR & FRANCIS LTD. - 1542-1406 .- 1563-5287.
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Journal article (peer-reviewed)abstract
- We focus on estimating the influences of uniaxial tensile and shear strains on a band gap in the electronic structure of monolayer black phosphorus. To study numerically the dependence of the band gap on the deformation type and strength, we apply two approaches: the tight-binding model (with the exponential and inversely quadratic strain-induced bond-length-dependent hoppings) and the density-functional-theory-based calculations. Both approaches corroborated that phosphorene as a direct semiconductor in the unstrained state can become a semimetal at certain types and strengths of deformations. The critical values of the semiconductor-semimetal transition are different depending on approximations and model parameters.
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| 4. |
- Wang, N., et al.
(author)
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Topological capillarity in a phase separated liquid crystal system
- 2023
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In: Molecular Crystals and Liquid Crystals. - : Informa UK Limited. - 1542-1406 .- 1563-5287. ; 757:1, s. 22-32
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Journal article (peer-reviewed)abstract
- Emulsions of isotropic liquids have spherical phase boundaries. Liquid crystals have elastic forces associated with the director distortions and preferred boundary conditions that can also play a role in defining the phase boundary shape. Here we show a liquid crystal in liquid crystal emulsion where a chemically distinct guest phase resides in the topological disclinations of the host phase. These disclinations act as effective capillaries and various meniscus and droplet phenomena are observed. This “topological capillary emulsion” shows that additional forces associated with anisotropic molecules can play a critical role in determining the shape and properties of a phase boundary.
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