Related papers: Defect-Dependent Corrugation in Graphene

Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

The paper presents evidence of a rather strong correlation of odd electrons in the singlet state of graphene. Due to the correlation, the chemical modification of graphene can be considered following a certain algorithmic computational…

The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities - known as the structure-property relationship - is the cornerstone of the contemporary materials science…

The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be either beneficial or detrimental. Experimentally, it has been…

Strains strongly affect the properties of low-dimensional materials, such as graphene. By combining in situ, in operando, reflection high energy electron diffraction experiments with first-principles calculations, we show that large…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

The chapter is devoted to chemical uniqueness of graphene. In view of molecular theory, the latter is a consequence of benzenoid packing of carbon atoms, based on three neighbors to each carbon atom leaving the atom fourth valence electron…

Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…

Spatially nonuniform strain is important for engineering the pseudomagnetic field and band structure of graphene. Despite the wide interest in strain engineering, there is still a lack of control on device-compatible strain patterns due to…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…

We present a study of different models of local disorder in graphene. Our focus is on the main effects that vacancies -- random, compensated and uncompensated --, local impurities and substitutional impurities bring into the electronic…

Graphene is expected to be rather insensitive to ionizing particle radiation. We demonstrate that single layers of exfoliated graphene sustain significant damage from irradiation with slow highly charged ions. We have investigated the ion…

Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…

Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…

The influence of a topological defect in graphene on the ground state of electronic quasiparticle excitations is studied in the framework of the long-wavelength continuum model originating in the tight-binding approximation for the nearest…

The interaction of Stone-Wales topological defects in graphene has been studied through computer simulation. This simulation has revealed configurations of two defects with energies below the energy of a monolayer with two spaced defects.…

One-dimensional defects in graphene have strong influence on its physical properties, such as electrical charge transport and mechanical strength. With enhanced chemical reactivity, such defects may also allow us to selectively…

Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…