Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations.

Ruoff and co-workers recently demonstrated low-temperature (1193 K) homoepitaxial diamond growth from liquid gallium solvent. To develop an atomistic mechanism for diamond growth underlying this remarkable demonstration, we carried out density functional theory-based molecular dynamics (DFT-MD) simulations to examine the mechanism of single-crystal diamond growth on various low-index crystallographic diamond surfaces (100), (110), and (111) in liquid Ga with CH. We find that carbon linear chains form in liquid Ga and then react with the growing diamond surface, leading first to the formation of carbon rings on the surface and then initiation of diamond growth.

Proton affinity and gas phase basicity of diamandoid molecules: diamantane to CH.

Calculated proton affinities (PAs) and gas phase basicities (GPBs) are reported for diamantane (CH), triamantane (CH), 'globular and planar' isomers of tetramantane (CH) and pentamantane (CH), and for one 'globular' isomer of each of the larger diamondoid molecules: CH, CH, CH, and CH. Assuming CH as the parent diamondoid molecule, we calculated PA and GPB values for a variety of CH isomers, as well as for the reaction CH + H yielding CH + H(g); the latter is slightly favored based on GPB values for diamantane through pentamantane, but less favored compared to certain CH isomers of CH, CH, and CH. Indeed, the GPB values of CH, CH, and CH classifiy them as 'superbases'.

Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond.

Notwithstanding the numerous density functional studies on the chemically induced transformation of multilayer graphene into a diamond-like film carried out to date, a comprehensive convincing experimental proof of such a conversion is still lacking. We show that the fluorination of graphene sheets in Bernal (AB)-stacked bilayer graphene grown by chemical vapour deposition on a single-crystal CuNi(111) surface triggers the formation of interlayer carbon-carbon bonds, resulting in a fluorinated diamond monolayer ('F-diamane'). Induced by fluorine chemisorption, the phase transition from (AB)-stacked bilayer graphene to single-layer diamond was studied and verified by X-ray photoelectron, UV photoelectron, Raman, UV-Vis and electron energy loss spectroscopies, transmission electron microscopy and density functional theory calculations.

Adlayer-Free Large-Area Single Crystal Graphene Grown on a Cu(111) Foil.

To date, thousands of publications have reported chemical vapor deposition growth of "single layer" graphene, but none of them has described truly single layer graphene over large area because a fraction of the area has adlayers. It is found that the amount of subsurface carbon (leading to additional nuclei) in Cu foils directly correlates with the extent of adlayer growth. Annealing in hydrogen gas atmosphere depletes the subsurface carbon in the Cu foil.

Colossal grain growth yields single-crystal metal foils by contact-free annealing.

Single-crystal metals have distinctive properties owing to the absence of grain boundaries and strong anisotropy. Commercial single-crystal metals are usually synthesized by bulk crystal growth or by deposition of thin films onto substrates, and they are expensive and small. We prepared extremely large single-crystal metal foils by "contact-free annealing" from commercial polycrystalline foils.

GaN Haeckelite Single-Layered Nanostructures: Monolayer and Nanotubes.

Nowadays, III-V semiconductors are interesting candidate materials for the tailoring of two dimensional (2D) graphene-like structures. These new 2D materials have attracted profound interest opening the possibility to find semiconductor materials with unexplored properties. First-principles density functional theory calculations are performed in order to investigate the electronic properties of GaN planar and nanotube morphologies based on Haeckelite structures (containing octagonal and square membered rings).