First Principles Study of Surface Reconstruction in -Quartz

Supplementary Material
Reconstruction of the (011) Surface on -Quartz: a semi-classical AIMD Study
Pedro E. M. Lopes1,2, Eugene Demchuk1,3,4, Alexander D. MacKerell, Jr., 2,*
1 National Institute for Occupational Safety and Health, Morgantown, West Virginia 26505
2 Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland,
Baltimore, Maryland 21201
3 Division of Toxicology and Environmental Medicine, Agency for Toxic Substances and Disease
Registry (ATSDR/CDC), 1600 Clifton Road NE, F-32, Atlanta, GA 30333
4 School of Pharmacy, West Virginia University, Morgantown, West Virginia 26506
Figure 1S. Illustration of the reactive domains on the surface. Each color identifies a chemically
active region. Drawing (a) is for the simulation with MS=0 with DZ basis set and (b) is for the
simulation with MS=6 with DZP basis set. The surface is on the XY plane and is viewed from the
Z- axis. The “unbound” oxygen atoms are an artifact of the periodic boundary conditions.
Figure 2S. Plots of O-O and Si-O distances important to understand the geometrical changes that
occurred with: (a) O70 and O111; (b) O12 and O53; (c) and O24 and O41. Computations were
performed with the MS=0/DZ protocol.