Fig. 2: Electron analyses of the DA and MA adsorption.
From: Molecular elucidation of cement hydration inhibition by silane coupling agents
a Bader charge transfer pre- and post-adsorption. b Adsorption energies of molecular adsorption and dissociative adsorption, error bars reflect the standard deviation (s.d.) in the adsorption energy values. c Partial density of states between surface calcium and APTES oxygen, with enlarged parts of the corresponding orbitals shown on the right. The s and p in the brackets in the legend define the s and p orbitals of the atom. d Corresponding crystal orbital Hamilton populations between surface calcium and APTES oxygen. The Fermi levels have been calibrated to 0 eV.
