64 citations · 193 across the 7 of their papers we have counts for
7 papers
Defining graphenic crystallites in disordered carbon: moving beyond the platelet model
Kate J. Putman, Nigel A. Marks, Matthew R. Rowles +3
We develop a picture of graphenic crystallites within disordered carbons that goes beyond the traditional model of graphitic platelets at random orientation. Using large atomistic…
Graphite forms via annihilation of screw dislocations
Jacob W. Martin, Jason L. Fogg, Kate J. Putman +4
Graphite is the thermodynamically stable form of carbon, and yet is remarkably difficult to synthesise. A key step in graphite formation is the removal of defects at high temperatu…
Graphene edge structures: Folding, scrolling, tubing, rippling and twisting
Viktoria V. Ivanovskaya, Philipp Wagner, Alberto Zobelli +3
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation.…
A comparative study of density functional and density functional tight binding calculations of defects in graphene
Alberto Zobelli, Viktoria V. Ivanovskaya, Philipp Wagner +3
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in t…
Bromination of Graphene and Graphite
A. Yaya, C. P. Ewels, I. Suarez-Martinez +5
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we f…
Behavior of hydrogen ions, atoms, and molecules in alpha-boron studied using density functional calculations
Philipp Wagner, Christopher P. Ewels, Irene Suarez-Martinez +4
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions p…