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Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
A semi-continuum model is introduced to study the dynamics of the formation of granular heaplets in tapped granular layers. By taking into account the energy dissipation of collisions and screening effects due to avalanches, this model is…
We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…
The physical processes occurring in the presence of disorder: point defects, grain boundaries, etc. may have detrimental effects on the electronic properties of graphene. Here we present an approach to reveal the grain structure of graphene…
Finite graphene nanoribbon (GNR) heterostructures host intriguing topological in-gap states (Rizzo, D. J. et al.~\textit{Nature} \textbf{2018}, \textit{560}, 204]). These states may be localized either at the bulk edges, or at the ends of…
Mechanical properties are of central importance to materials sciences, in particular if they depend on external stimuli. Here we investigate the rheological response of amorphous solids, namely col- loidal glasses, to external forces. Using…
Graphene epitaxially grown on Ru(0001) displays a remarkably ordered pattern of hills and valleys in Scanning Tunneling Microscopy (STM) images. To which extent the observed "ripples" are structural or electronic in origin have been much…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
We investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with up to ten different…
Single-layer graphene sheets are typically characterized by long-wavelength corrugations (ripples) which can be shown to be at the origin of rather strong potentials with both scalar and vector components. We present an extensive…
We studied the growth of an epitaxial graphene monolayer on Ru(0001). The graphene monolayer covers uniformly the Ru substrate over lateral distances larger than several microns reproducing the structural defects of the Ru substrate. The…
We investigate the electronic, thermal, and optical characteristics of graphene like SiC$_x$ structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic…
The lubricating ability of graphite largely depends on the environmental humidity, essentially the amount of water in between its layers. In general, intercalated molecules in layered materials modify their extraordinary properties by…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
While the basal plane of graphene is inert, defects in it are centers of chemical activity. An attractive application of such defects is towards controlled functionalization of graphene with foreign molecules. However, the interaction of…
The mechanical, electrical and chemical properties of chemically modified graphene (CMG) are intrinsically linked to its structure. Here we report on our study of the topographic structure of free-standing CMG using atomic force microscopy…
Suspended graphene exhibits ripples of size ranging from 50 to 100 {\AA} and height $\sim$10{\AA}, however, their origin remains undetermined. Previous theoretical works have proposed that rippling in graphene might be generated by the…
We discuss various scattering mechanisms for Dirac fermions in single-layer graphene. It is shown that scattering on a short-range potential (due to, for example, neutral impurities) is mostly irrelevant for electronic quality of graphene,…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…