Insight into the Structure of TMA-Hectorite: A Theoretical Approach

An ab initio density functional theory method (DFT) with D3 dispersion corrections (DFT-D3) was employed to study the 64 possible models of structure hectorite intercalated tetramethylammonium (TMA) cations aim find additional information about for energetically most suitable mutual arrangement TMA cations. The complex analysis total energies showed small differences among structural lowest (L model) and highest (H energy (~50 kJ/mol). calculated vibrational spectrum L model TMA-H conducted in detail.