Author/Authors :
Winkler، نويسنده , , Bjِrn and Pickard، نويسنده , , Chris J. and Milman، نويسنده , , Victor and Thimm، نويسنده , , Georg، نويسنده ,
Abstract :
A generally applicable and systematic prediction of crystal structures and their properties has been an important goal of crystallography and materials science. Here we present such a general and systematic approach. This approach is based on a combination of graph theory with quantum mechanics. As an application, structures, properties and relative stabilities of small hypothetical carbon polymorphs with up to six atoms per unit cell are presented.
