Physics – Atomic and Molecular Clusters
Scientific paper
2008-04-10
J. Phys. Chem. C 112, 16497-16504 (2008)
Physics
Atomic and Molecular Clusters
Scientific paper
The water-graphite interaction potential proposed recently (Gonz\'alez et al.\emph{J. Phys. Chem. C} \textbf{2007}, \emph{111}, 14862), the three TIP$N$P ($N=3,\:4,\:5$) water-water interaction models, and basin-hopping global optimization are used to find the likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $n\leq21$ on the (0001)-surface of graphite and to perform a comparative study of these minima. We show that, except for the smaller clusters ($n<6$), for which ab-initio results are available, the three water-water potential models provide mostly inequivalent conformations. While TIP3P seems to favor monolayer water structures for $n<18$, TIP4P and TIP5P favor bilayer or volume structures for $n>6$. These $n$ values determine the threshold of dominance of the hydrophobic nature of the water-graphite interaction at the nanoscopic scale for these potential models.
Breton Jacques
Gomez Llorente J. M.
González B. S.
Hernandez-Rojas Javier
No associations
LandOfFree
Global Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Global Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Global Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-355834