The study used a cluster model of the silicon substrate, which is still seen in selected works today. As outlined in section 2.8.1, this is generally assumed to be suitable for the local reactivity of precursors when questions of coverage are not relevant. Electronic structure analysis (ESA) was also carried out here, namely the calculation of atomic partial charges to explain the trends in surface reactivity. As can be seen in Tab. 2, this is quite rarely the case, and most studies focus on the computation of thermodynamic preferences and reaction barrier differences alone. One year later, the same group investigated the reverse selectivity in an AS-ALD process of TiO2 where the H-terminated Si(001) surface was the NGS and growth took place on the bare and OHterminated silicon substrate. This time, slab models were used.