view article

Figure 15
Fourier synthesis of all-ED Sn,tot(r) for CaB6 using method Lan1D with exponents p = 2.25, 2.50, 2.75, 3.0 and comparison with val-ED synthesis [S_{n,{\rm{val}}}^\circ ({\bf{r}} )] (black lines) with Lan1D(1.0); (a) QTAIM effective charges Qeff(Ca), and (b) associated atomic volumes of the Ca atom; dashed horizontal lines indicate values obtained from the reference ED from DFT calculation.

ISSN: 2053-2733
Follow Acta Cryst. A
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds