相关论文: First-principles modeling of the polycyclic aromat…

Molecular hydrogen is a fascinating candidate for quantum fluid showing bosonic and fermionic superfluidity. We have studied diffusion dynamics of thin films of H$_2$, HD and D$_2$ adsorbed on a glass substrate by measurements of…

Beyond well-documented confinement and surface effects arising from the large internal surface and severely confining porosity of nanoporous hosts, the transport of nanoconfined fluids remains puzzling by many aspects. With striking…

Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…

Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport…

Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…

Curved polycyclic aromatic hydrocarbons (PAHs) exhibit distinctive geometric and electronic structures, rendering them highly promising in addressing issues of solubility and air stability, which are faced for large linear arene…

We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…

We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…

The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility…

Room temperature ferromagnetic materials composed only by light elements like carbon, hydrogen and/or nitrogen, so called carbon magnet, are very attractive for creating new material categories both in science and industry. Recently several…

Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…

The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…

The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen…

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…

We construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings, in order to study its thermal equilibrium properties. We consider two cases which have different ground-states: the edge…

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…

Two approaches (micro- and macro- investigations) are used to determine the dimension dependences of the optical parameters of the nanometer-scale layers of materials. It is shown that both an index of refraction and coefficient of…

Recently, a theory for artificial magnetism in two-dimensional photonic crystals has been developed for large wavelength using homogenization techniques. In this paper we pursue this approach within a rigorous stochastic framework:…

The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…

We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…