Role of Van der Waals Forces in Graphene Adsorption over Pd, Pt, and Ni

  title={Role of Van der Waals Forces in Graphene Adsorption over Pd, Pt, and Ni},
  author={Matias Quiroga and Gabriela F. Cabeza},
  journal={Brazilian Journal of Physics},
We report ab initio computations with the Vienna Ab initio Simulation Package (VASP) aimed at elucidating the adsorption mechanism of graphene-like structures on (111) Pd, Pt, and Ni surfaces. To study the adsorption properties, we simulate an already-formed graphene layer. We present a comparative discussion of the graphene interactions with the three metals, focusing on the very particular adsorption of graphene over Pd. 
8 Citations

Figures and Tables from this paper

Transition metal contacts to graphene
Achieving low resistance contacts to graphene is a common concern for graphene device performance and hybrid graphene/metal interconnects. In this work, we have used the circular Transfer LengthExpand
Enhancing Thermal Interface Conductance to Graphene Using Ni-Pd Alloy Contacts.
A high throughput methodology that systematically explores the Ni-Pd alloy composition spectrum and the effect of Cr adhesion layer thickness on the thermal interface conductance with monolayer CVD graphene identifies striations in the alloy at this particular composition, consistent with separation into multiple phases. Expand
A comparative theoretical study on physical properties of synthesized AVO3 (A = Ba, Sr, Ca, Pb) perovskites
In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus,Expand
Physical, mechanical, thermodynamic and electronic characterization of Cu11In9 crystal using first-principles density functional theory calculation
Abstract First-principles calculations of the physical, mechanical, thermodynamic and electronic properties of monoclinic Cu 11 In 9 crystal are performed together with their temperature, hydrostaticExpand
Device Chemistry of Graphene Transistors
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene isExpand
Modelling electron beam induced dynamics in metallic nanoclusters.
A computational scheme to simulate beam induced dynamics of atoms in surface dominated, metallic systems based on molecular dynamics and Monte Carlo techniques is presented and may help to understand electron beam driven processes in metallic systems. Expand


Density-functional calculations of graphene interfaces with Pt(1 1 1) and Pt(1 1 1)/Ru ML surfaces
Abstract Density-functional calculations were performed to examine the interface between graphene and a Pt(1 1 1) or Pt(1 1 1)/Ru ML surface. Interfacial Ru atoms were found to make the interfaceExpand
Density functional calculation of transition metal adatom adsorption on graphene
Abstract The adsorption of 15 different transition metal adatoms on graphene is studied using first-principles density-functional theory with the generalized gradient approximation. The adsorptionExpand
Orientation-dependent work function of graphene on Pd(111)
Selected-area diffraction establishes that at least six different in-plane orientations of monolayer graphene on Pd(111) can form during graphene growth. From the intensities of low-energy electronExpand
Palladium atoms and its dimers adsorbed on graphene: First-principles study
Abstract In this work we have studied the stabilty, electronic and magnetic properties of Pd adatoms and dimers adsorbed on graphene system using first-principles calculations. The adsorptionExpand
First-principles study of the interaction and charge transfer between graphene and metals
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principlesExpand
Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations
Abstract Recently, atomic resolved scanning tunneling microscopy investigations revealed that, depending on the substrate (Ni(111), Ru(0001), Ir(111), Pt(111), Rh(111)), graphene overlayer mightExpand
Doping graphene with metal contacts.
This work uses density functional theory to study how graphene is doped by adsorption on metal substrates and finds that weak bonding on Al, Ag, Cu, Au, and Pt, while preserving its unique electronic structure, can still shift the Fermi level with respect to the conical point by approximately 0.5 eV. Expand
Graphene on Pt(111): Growth and Substrate interaction
In situ low-energy electron microscopy (LEEM) of graphene growth combined with measurements of the graphene structure and electronic band structure has been used to study graphene on Pt(111). GrowthExpand
Graphene on metal surfaces
The article reviews work on graphene monolayers adsorbed on metal surfaces. Graphene layers on metals have been prepared by surface segregation of carbon and by decomposition of hydrocarbons. TheExpand
In-situ observation of graphene growth on Ni(111)
Abstract Graphene growth of mono-, bi- and tri-layers on Ni(111) through surface segregation was observed in situ by low energy electron microscopy. The carbon segregation was controlled by adjustingExpand