339 citations · 2.3k across the 34 of their papers we have counts for
8 papers · 1 filter
Comment on A novel two-dimensional boron carbon nitride (BCN) monolayer: A first-principles insight [J. Appl. Phys. 2021, 130, 114301]
Bohayra Mortazavi, Fazel Shojaei, Mehdi Neek-Amal
Recently, Bafekry et al. [J. Appl. Phys. 130, 114301(2021)] reported their density functional theory (DFT) results on the structural, phonon dispersion, elastic constants and elect…
Electrically controlled water permeation through graphene oxide membranes
K. -G. Zhou, K. S. Vasu, C. T. Cherian +14
Developing 'smart' membranes that allow precise and reversible control of molecular permeation using external stimuli would be of intense interest for many areas of science: from p…
Van der Waals pressure and its effect on trapped interlayer molecules
K. S. Vasu, E. Prestat, J. Abraham +9
Van der Waals assembly of two-dimensional (2D) crystals continue attract intense interest due to the prospect of designing novel materials with on-demand properties. One of the uni…
Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect and Raman spectroscopy
Sandeep Kumar Singh, M. Neek-Amal, F. M. Peeters
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are cons…
Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils
Sandeep Kumar Singh, S. Costamagna, M. Neek-Amal +1
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanic…
Melting of graphene clusters
Sandeep Kumar Singh, M. Neek-Amal, F. M. Peeters
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters …
Thermomechanical properties of graphene: valence force field model approach
A. Lajevardipour, M. Neek-Amal, F. M. Peeters
Using the valence force field model of Perebeinos and Tersoff [Phys. Rev. B {\bf79}, 241409(R) (2009)], different energy modes of suspended graphene subjected to tensile or compres…
Effect of grain boundary on the buckling of graphene nanoribbons
M. Neek-Amal, F. M. Peeters
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We found that whe…