abstract:CASTEP is a commercial (and academic) software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular dynamics with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration.
Secondly, the geometricstructures, stabilityandelectronicproperties of carbonnanoscrolls are calculated by using the first principlesdensity functional calculation packageCASTEP.