Title: Dynamics and fragmentation mechanism of (CH3-C5H4)Pt(CH3)3 on SiO2 Surfaces,
Abstract: The interaction of (CH3-C5H4)Pt(CH3)3
((methylcyclopentadienyl)trimethylplatinum)) molecules on fully and partially
hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were
investigated using density functional theory (DFT) and finite temperature
DFT-based molecular dynamics simulations. Fully and partially hydroxylated
surfaces represent substrates before and after electron beam treatment and this
study examines the role of electron beam pretreatment on the substrates in the
initial stages of precursor dissociation and formation of Pt deposits. Our
simulations show that on fully hydroxylated surfaces or untreated surfaces, the
precursor molecules remain inactivated while we observe fragmentation of
(CH3-C5H4)Pt(CH3)3 on partially hydroxylated surfaces. The behavior of
precursor molecules on the partially hydroxylated surfaces has been found to
depend on the initial orientation of the molecule and the distribution of
surface active sites. Based on the observations from the simulations and
available experiments, we discuss possible dissociation channels of the
precursor.