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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…
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,…
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 …
Spiral graphone and one sided fluorographene nano-ribbons
M. Neek-Amal, J. Beheshtian, F. Shayeganfar +3
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale…
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…