465 citations · 986 across the 12 of their papers we have counts for
11 papers
Two New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon Structures
N. Hassani, A. Movafegh-Ghadirli, Z. Mahdavifar +2
While graphene oxide (GO) is representative of a disordered phase of oxocarbons with lackluster electronic properties, the coexistence of ordered, stoichiometric solid-state carbon…
Fast water flow through graphene nanocapillaries: a continuum model approach involving the microscopic structure of confined water
M. Neek-Amal, A. Lohrasebi, M. Mousaei +3
Water inside a nanocapillary becomes ordered, resulting in unconventional behavior. A profound enhancement of water flow inside nanometer thin capillaries made of graphene has been…
Electrostatics of electron-hole interactions in van der Waals heterostructures
L. S. R. Cavalcante, A. Chaves, B. Van Duppen +2
The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literatu…
AA-stacked bilayer square ice between graphene layers?
S. Fernandez Mario, M. Neek-Amal, F. M. Peeters
Water confined between two layers with separation of a few Angstrom forms layered two- dimensional ice structure. Using large scale molecular dynamics simulations with the adoptabl…
Thermal mirror buckling in freestanding graphene locally controlled by scanning tunneling microscopy
M. Neek-Amal, P. Xu, J. K. Schoelz +5
Knowledge of and control over the curvature of ripples in freestanding graphene are desirable for fabricating and designing flexible electronic devices, and recent progress in thes…
Electronic structure of graphene hexagonal flake subjected to triaxial stress
M. Neek-Amal, L. Covaci, Kh. Shakouri +1
The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zig-zag edges are investigated using molecular dynamics simulations and tight-bi…
Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations
G. R. Berdiyorov, M. Neek-Amal, F. M. Peeters +1
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on differ…
Boron Nitride Monolayer: A Strain-Tunable Nanosensor
M. Neek-Amal, J. Beheshtian, A. Sadeghi +2
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene,…
Thermal properties of fluorinated graphene
S. K. Singh, S. Goverapet Srinivasan, M. Neek-Amal +3
Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A ne…
Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons
Z. M. Ao, A. D. Hernández-Nieves, F. M. Peeters +1
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen a…
First-principles investigation of graphene fluoride and graphane
O. Leenaerts, H. Peelaers, A. D. Hernandez-Nieves +2
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared…