DFT studies of the interactions of a graphene layer with small water aggregates.

  title={DFT studies of the interactions of a graphene layer with small water aggregates.},
  author={Rafael Rodrigues de Freitas and R. Rivelino and Fernando de B. Mota and Caio M. C. de Castilho},
  journal={The journal of physical chemistry. A},
  volume={115 44},
We have investigated the structure, adsorption, electronic states, and charge transfer of small water aggregates on the surface of a graphene layer using density functional theory. Our calculations were focused on water adsorbates containing up to five water molecules interacting with one and both sides of a perfect freestanding sheet. Different orientations of the aggregates with respect to the graphene sites were considered. The results show that the adsorption energy of one water molecule is… 

Interactions of platinum clusters with a graphite substrate.

The results show that when interacting with graphite, the clusters tend to slightly wetting the surface, although the effect is more pronounced in the larger clusters investigated, the energy difference among total, partial, and non-wetting structures in small clusters is very low and may be easily overcome by thermal effects.

Water Clusters on Graphitic Carbon Surfaces

In this review, we outline our computational efforts in understanding the interactions between water and various graphitic carbon surfaces based on quantum-mechanical level calculations. Among them,

Control of Water Adsorption via Electrically Doped Graphene: Effect of Fermi Level on Uptake and H2O Orientation

The interaction of graphene with water molecules under an applied electric field is not thoroughly understood, yet this interaction is important to many thermal, fluidic, and electrical applications

Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots

The absorption of water and ice on silicon is important to understand for many applications and safety concerns for electronic devices as most of them are fabricated using silicon. Meanwhile,

Dynamics of water monomers on a hydro-phobic surface

The interfacial behaviour of water remains a central question to fields as diverse as protein folding and surface wetting. Much of our existing knowledge concerning the microscopic motion comes from

Reversible Switching of Charge Transfer at the Graphene-Mica Interface with Intercalating Molecules.

This work demonstrates how intercalation of molecules of volatile liquids can reversibly affect charge transfer at interfaces, implying its strong impact on the function of hybrid inorganic-organic electronic devices in different ambients, and potential applications, including sensors and actuators.



A DFT study of halogen atoms adsorbed on graphene layers

Detailed ab initio density functional theory calculations were performed in order to study the structural and electronic properties of halogens that were deposited on both sides of graphene single layers, indicating the possible stability of these X-graphene layers, although some considerations about the possibility of spontaneous formation have to be taken into account.

First-principles studies of water adsorption on graphene: The role of the substrate

We investigate the electronic properties of graphene upon water adsorption and study the influence of the SiO2 substrate in this context using density functional calculations. Perfect suspended

Adsorption of monovalent metal atoms on graphene: a theoretical approach

This work investigates, using first-principles calculations, electronic and structural properties of hydrogen, lithium, sodium, potassium and rubidium that are adsorbed, in a regular pattern, on a graphene surface, and shows the possible stability of such ad-graphene layers.

Structure and Stability of the Water−Graphite Complexes

The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene, and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The

Liquid separation by a graphene membrane

The behavior of liquids separated by a single graphene membrane has been studied with extensive molecular dynamics (MD) simulations at ambient conditions. With the help of appropriate empirical

Tunable band gap and magnetic ordering by adsorption of molecules on graphene

We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale

Interaction of a Single Water Molecule with a Single Graphite Layer: An Integrated ONIOM Study

Integrated ONIOM calculations using the two- and/or three-layer model chemistries were applied to mimic the interaction of water with the basal graphitic layer of HOPG material. The high-level layer

Simulation of water cluster assembly on a graphite surface.

It is shown that the optimized geometry of the water hexamer may change its original structure to an isoenergy one when interacting with a graphite surface in some specific orientation, while the smaller water cluster will maintain its cyclic or linear configurations (for the water dimer).

Tunable bandgap in graphene by the controlled adsorption of water molecules.

The graphene band structure is sensitive to lattice symmetry and several methods have been developed to break this symmetry and open an energy gap, which is the major obstacle limiting the utilization of graphene in nano-electronic and -photonic devices, such as p–n junctions, transistors, photodiodes, and lasers.

Electrostatic interactions between graphene layers and their environment

We analyze the electrostatic interactions between a single graphene layer and a ${\text{SiO}}_{2}$ substrate, and other materials which may exist in its environment. We obtain that the leading