Related papers: Ab initio thermodynamics of hydrocarbons relevant …
Chemical vapor deposition (CVD) is an important method to synthesis grapheme on a substract. Recently, Cu becomes the most popular CVD substrate for graphene growth. Here, we combine electronic structure calculation, molecular dynamics…
Graphene has attracted a lot of research interests due to its exotic properties and a wide spectrum of potential applications. Chemical vapor deposition (CVD) from gaseous hydrocarbon sources has shown great promises for large-scale…
We present a calculational method to predict terminations of growing or as-deposited surfaces as a function of the deposition conditions. Such characterizations are valuable for understanding catalysis and growth phenomena. The method…
Large-area graphene is a new material with properties that make it desirable for advanced scaled electronic devices1. Recently, chemical vapor deposition (CVD) of graphene and few-layer graphene using hydrocarbons on metal substrates such…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
Plasma-enhanced chemical vapor deposition (PECVD) provides a low-temperature, highly-efficient, and catalyst-free route to fabricate graphene materials by virtue of the unique properties of plasma. In this paper, we conduct reactive…
Understanding the competition between first-layer lateral expansion and second-layer nucleation is essential for layer-controlled graphene growth via chemical vapor deposition (CVD). Building on our previous phase diagram framework based on…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Temperature-dependent resistivity of graphene grown by chemical vapor deposition (CVD) is investigated. We observe in low mobility CVD graphene device a strong insulating behavior at low temperatures and a metallic behavior at high…
In order to better understand micromechanical phenomena such as viscoelasticity and plasticity, the thermomechanical viewpoint is of prime importance but requires calorimetric measurements to be performed during a deformation process.…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We study how the substrate temperature influences the structural properties of carbon films deposited by PVD (physical vapor deposition) techniques. We adapted a heating system inside the deposition chamber, with temperatures up to…
In recent papers, we have argued that kinetically constrained coarse grained models can be applied to understand dynamic properties of glass forming materials, and we have used this approach in various applications that appear to validate…
We investigated the growth of twisted graphene on graphene/silicon carbide (SiC-G) templates by metal-free chemical vapor deposition (CVD) through a sequential thermal (ST) process, which exploits the ultraclean surface of SiC-G without…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…
Chemical vapor deposition (CVD) is a widely used technique to grow solid materials with accurate control of layer thickness and composition. Under mass-transport-limited conditions, the surface of thin films thus produced grows in an…
Fluids at supercritical pressures exhibit large variations in density near the pseudo critical line, such that buoyancy plays a crucial role in their fluid dynamics. Here, we experimentally investigate heat transfer and turbulence in…
We investigate the microscopic processes leading to graphene growth by the chemical vapor deposition of propane in the argon atmosphere at the SiC surface. Experimentally, it is known that the presence of argon fastens the dehydrogenation…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…