Related papers: Intermolecular interactions and substrate effects …

Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…

Irradiation effects in Ni-17Mo-7Cr alloy, which is an newly developed structural material for molten salt reactor (MSR), have been systematically investigated by using 3MeV Au ions at different fluences, corresponding to dpa number…

The effect of increasing temperature on the structural stability and interactions of two kinds of Al/Zr (Al(1%wtSi)/Zr and Al(Pure)/Zr) multilayer mirrors are investigated. All Al/Zr multilayers annealed from 200^{\circ}C to 500^{\circ}C,…

By performing density functional theory-based ab-initio calculations, Raman active phonon modes of novel single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding…

The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the…

We investigated interlayer phonon modes of mechanically exfoliated few-layer 2H-SnS2 samples by using room temperature low-frequency micro-Raman spectroscopy. Raman measurements were performed using laser wavelength of 441.6, 514.4, 532 and…

Three different periodic optical metasurfaces exhibiting Fano resonances are studied in mid-IR frequency range in the presence of a substrate. We develop a rigorous semi-analytical technique and calculate how the presence of a substrate…

Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological…

Gold-mediated exfoliation of MoS2 has attracted considerable interest in the recent years. A strong interaction between MoS2 and Au facilitates preferential production of centimeter-sized monolayer MoS2 with near-unity yield and provides a…

Quantifying the effect of anharmonicity on the infrared spectrum of large molecules such as polycyclic aromatic hydrocarbons (PAHs) at high temperature is the focus of a number of theoretical and experimental studies, many of them motivated…

In order to facilitate IR absorption measurements of mass-selected ions isolated in cryogenic matrices, we have upgraded an ion beam deposition apparatus encompassing a Bruker IFS66v/S FTIR spectrometer. A synthetic diamond beam splitter…

Two-dimensional materials offering ultrafast photoresponse suffer from low intrinsic absorbance, especially in the mid-infrared wavelength range. Challenges in 2d material doping further complicate the creation of light-sensitive $p-n$…

We report on slow phase variations of the response of the space-ground radio interferometer RadioAstron during observations of pulsar B0329+54. The phase variations are due to the ionosphere and clearly distinguishable from effects of…

We report on the formation of the high-energy empty-state resonance in the electronic spectrum of the iron adatom on the Pt(111) surface. By using the combination of the first-principles methods and the finite-temperature exact…

The infrared spectroscopy and dynamics of -CO labels in wild type and mutant insulin monomer and dimer are characterized from molecular dynamics simulations using validated force fields. It is found that the spectroscopy of monomeric and…

Interface impedes heat flow in heterostructures and the interfacial thermal resistance (ITR) has become a critical issue for thermal dissipation in electronic devices. To explore the mechanism leading to the ITR, in this work, the dynamic…

The interlayer coupling is emerging as a new parameter for tuning the physical properties of two-dimensional (2D) van der Waals materials. When two identical semiconductor monolayers are stacked with a twist angle, the periodic interlayer…

Here we show how surface-enhanced Raman spectroscopy (SERS) features can be fine-tuned in optically active substrates made of layered materials. To demonstrate this, we used DNA-assisted lithography (DALI) to create substrates with silver…

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…