Hi there,

I want to build a fully hydroxilated quartz (001) surface(Q2), by cleaving the 001 surface, I add hydrogen atoms. However, the obtained configuration is not ideal. it is very different form the reference(Marialore Sulpizi, Marie-Pierre Gaigeot and Michiel Sprik. The Silica−Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties. journal of chemical theory and computation. 2012(8),1037-1047.)

Is other way to get the surface?

Best Regards,

william