相关论文: Using molecular dynamics to investigate the drivin…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
(See the complete abstract within the thesis in both English and German versions) In this thesis, the process conditions of the epitaxial graphene growth through a socalled polymer-assisted sublimation growth method are minutely…
Since the discovery of the Amonton's law and with support of modern tribological models, friction between surfaces of three-dimensional materials is known to generally increase when the surfaces are in closer contact. Here, using molecular…
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…
A degenerate pump--probe technique is used to investigate the non equilibrium carrier dynamics in multi--layer graphene. Two distinctly different dynamics of the carrier relaxation are observed. A fast relaxation ($\sim 50$ fs) of the…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Using a novel structure, consisting of two, independently contacted graphene single layers separated by an ultra-thin dielectric, we experimentally measure the Coulomb drag of massless fermions in graphene. At temperatures higher than 50 K,…
Structural lubricity arises typically at incommensurate, well-defined dry contacts where short-range elastic instability is significantly mitigated. However, under ambient conditions, airborne molecules adsorb onto solid surfaces, forming…
In the present paper, using Pseudo-Quantum Electrodynamics to describe the interaction between electrons in graphene, we investigate the longitudinal and optical conductivities of a neutral graphene sheet near a grounded perfectly…
Applying time-dependent photoemission we unravel the graphene growth process on a metallic surface by chemical vapor deposition (CVD). Graphene CVD growth is in stark contrast to the standard growth process of two--dimensional films because…
Bulk applications of graphene in fields such as advanced composites, conductive ink, and energy storage require cheap and scalable graphene. Fortunately, in the last decade, liquid-phase exfoliation of graphite to give pristine graphene has…
Epitaxial growth via chemical vapor deposition is considered to be the most promising way towards synthesizing large area graphene with high quality. However, it remains a big theoretical challenge to reveal growth kinetics with atomically…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
Graphene is susceptible to morphological instabilities such as wrinkles and folds, which result from the imposition of thermo-mechanical stresses upon cooling from high temperatures and/ or under biaxial loading. A particular pattern…