Related papers: First-principles modeling of the polycyclic aromat…

Atomic Force Microscopy (AFM) and Grazing Incidence X-Ray Diffraction (GI-XRD) are used to characterize the nanomorphology of spin-coated low (LMW, Mn = 12 kg/mol, regioregularity RR = 84%) and high (HMW, Mn = 39 kg/mol, RR = 98%) molecular…

It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow widths and smooth edges in large scale. Our first principles study on the hydrogenation of GNRs shows that the hydrogenation starts from the edges of GNRs and proceeds…

Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent,…

To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the…

We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…

Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…

We investigated the influence of thickness reduction on the transport properties of graphite microflakes. Using oxygen plasma etching we decreased the thickness of highly oriented pyrolytic graphite (HOPG) microflakes from $\sim 100$~nm to…

Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…

Strong electron correlation effects in the photophysics of quasi-one-dimensional $\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation…

The thermal conductivity of graphene nanoribbons (layer from 1 to 8 atomic planes) is investigated by using the nonequilibrium molecular dynamics method. We present that the room-temperature thermal conductivity decays monotonically with…

We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…

We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…

An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…

While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…

The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…

We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…

Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with…

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) may be present in H-rich and ultraviolet-poor benign regions. The addition of excess H atoms to PAHs converts the aromatic bonds into aliphatic bonds, the strongest of which falls…