Abstract
In an effort to scrutinize dimensional restriction effects on finite hydrogen-bonded networks, we deposit ion-doped water clusters by computational soft landing on a chemically inert supported xenon surface. In stark contrast to the much studied metal or metal oxide surfaces, the rare gas surface interacts only rather weakly and nondirectionally with these networks. Surprisingly, the strongly bound Na + -doped networks undergo very significant plastic deformations, whereas the weakly bound Cl - counterparts barely change upon surface deposition. This counterintuitive finding is traced back to the significantly less favorable water-water interactions enforced by the cation, which results in an easier adaption to geometric restrictions, whereas H-bonding stabilizes the anionic clusters.
| Original language | English |
|---|---|
| Pages (from-to) | 831-835 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 10 |
| Issue number | 4 |
| DOIs | |
| State | Published - 21 Feb 2019 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2019 American Chemical Society.
Funding
We are grateful to Stefan Grimme for providing the QMDFF code to parametrize the QM/MM embedding and to Marcella Iannuzzi for insightful discussions concerning the image charge scheme implemented in CP2k. Our research is partially funded by the DFG Cluster of Excellence “RESOLV” (EXC 2033), and the calculations were carried out using HPC-RESOLV, HPC@ZEMOS, BOVILAB@RUB, and RV-NRW.
| Funders | Funder number |
|---|---|
| DFG Cluster of Excellence | EXC 2033 |