Theoretical Study of the Electrostatic Potential of an Idealized Semi-Infinite Crystal of Talc and Vibrational Frequencies of an Adsorbed Proton

The electrostatic potential above a surface of a semi-infinite crystal of talc Mg3Si4O10(OH)2 in the idealized structure (layer group symmetry C2/m) was computed using the electron distribution obtained by a semiempirical INDO/2 calculation of the electron structure of one idealized layer. The potential of the semi-infinite crystal was obtained as the sum of contributions from an infinite number of individual layers. The adsorption enthalpy and the vibrational frequencies of a proton hypothetically adsorbed in vacuo were also computed.