相关论文: Mechanism-driven CO2 Capture and Activation on Two…
Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural…
This review paper illustrates the main normal and superconducting state properties of magnesium diboride, a material known since early 1950's, but recently discovered to be superconductive at a remarkably high critical temperature Tc=40K…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate…
Conventional metals, in general, do not exhibit strong photoluminescence. 2H-TaSe$_2$ is a layered transition metal dichalcogenide that possesses metallic property with charge density wave characteristics. Here we show that 2H-TaSe$_2$…
Electronic interactions associated with atomic adsorbates on transition metal dichalcogenides such as MoS2 can induce massive electronic reconstruction that results in the formation of a new type of heavily doped transition metal…
The Kondo effect is a many-body phenomenon allowing insight into the electronic and atomistic structure of spin-polarized adsorbates on metal surfaces. Its chemical control is intriguing because it deepens such insight, but the underlying…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
The structure and physical properties of the Zr-stabilized, nonstoichiometric molybdenum diboride superconductor are reported. Good quality material of the diboride structure type can only be obtained by partial substitution of Zr for Mo,…
This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs…
This study investigates two critical aspects of the gas sensing mechanism in metal oxide sensors: (1) the conditions that maximize chemisorbed oxygen concentration as a function of temperature and oxygen partial pressure, and (2) which…
We investigated optical absorption coefficient spectra of an epitaxial VO2 film in wide photon energy (0.5 - 5.0 eV) and temperature (100 - 380 K) regions. In its insulating phase, we observed two d-d transition peaks around 1.3 eV and 2.7…
Based on numerically accurate density functional theory (DFT) calculations, we systematically investigate the ground-state structure and the spin and orbital magnetism including the magnetic anisotropy energy (MAE) of 3d- and…