Related papers: Approaches to modelling irradiation-induced proces…
In order to harvest the many promising properties of graphene in (electronic) applications, a technique is required to cut, shape or sculpt the material on a nanoscale without damage to its atomic structure, as this drastically influences…
This paper reviews Irradiation Driven Molecular Dynamics (IDMD) - a novel computational methodology for atomistic simulations of the irradiation driven transformations of complex molecular systems implemented in the MBN Explorer software…
Hydrogen adatoms induced magnetic moment on graphene has been observed in atomic scale in a recent experiment [Gonzalez-Herrero et al., Science 352, 437 (2016)]. Here, we demonstrate that all the experimental phenomena can be simply and…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
High-harmonic generation (HHG) in condensed-matter systems is both a source of fundamental insight into quantum electron motion and a promising candidate to realize compact ultraviolet and ultrafast light sources. Here we argue that the…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Over the past 20 years, nanocarbons have become more significant as nanostructured fillers in composites and, more recently, as functional elements in a brand-new class of hybrid materials. Microwave-assisted synthesis and processing is a…
Using classical molecular dynamics simulation, we have studied the effect of edge-passivation by hydrogen (H-passivation) and isotope mixture (with random or supperlattice distributions) on the thermal conductivity of rectangular graphene…
Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on…
Irradiation-driven fragmentation and chemical transformations of organometallic molecules play a central role in nanofabrication techniques based on the use of focused charged-particle beams. In this paper, the electron irradiation-induced…
High-dose irradiation of nanostructures consisting of multiple graphene shells, such as spherical 'carbon onions' (CO) or cylindrical multi-walled carbon nanotubes (MWNT), induces shell shrinkage by bond reconstruction around…
Attosecond science has leveraged the highly nonlinear interactions between intense few-cycle laser pulses and matter, allowing for unprecedented observation and control of electron motion with remarkable temporal resolution. However, most…
An environmental cell high resolution electron microscope (EHREM) has been developed for in situ studies of dynamic chemical reactions on the atomic scale. It allows access to metastable intermediate phases of catalysts and to sequences of…
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…
We employ a semi-classical Langevin approach to study current-induced atomic dynamics in a partially dehydrogenated armchair graphene nanoribbon. All parameters are obtained from density functional theory. The dehydrogenated carbon dimers…
Building on our prior work, where our team transcended self assembled molecular monolayers (SAMs) research from a 2D configuration to 3D structured materials and successfully introduced the molecular self assembled 3D printer to fabricate…
Prompted by recent reports on $\sqrt{3} \times \sqrt{3}$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped…
Defects in the lattice are of primal importance to tune graphene chemical, thermal and electronic properties. Electron-beam irradiation is an easy method to induce defects in graphene following pre-designed patterns, but no systematic study…
We present a novel methodology to synthesize two-dimensional (2D) lateral heterostructures of graphene and MoS2 sheets with molecular carbon nanomembranes (CNMs), which is based on electron beam induced stitching. Monolayers of graphene and…