Toward the Nanoscale

In general, four main classes of technique have been employed in the current literature on nanoscaled energy materials: atomistic (static lattice), quantum mechanical (QM), global minimization (GM) and simulated amorphization and recrystallization (A+R) methods. A brief overview of two such methods, GM and simulated A+R, is given in this chapter. MnO2 seeds observed during nucleation and crystallization are discussed. The presence of the four to eight-membered ring structure alludes to similarity of structures whether spontaneously built bottom up from small clusters with a few atoms by GM or top down using A+R, which involves tens of thousands of atoms; this demonstrates agreement on predictive capabilities of evolutionary simulation methods at the nanoscale. Accordingly, at the nanoscale, the authors argue that the quenching of surface dipoles drives the evolution of particular polymorphs. This edition first published 2013 © 2013 John Wiley & Sons, Ltd.