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Investigation of Boron Nitride Nanomesh Interacting with Water


Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.

Abstract

Recent scanning tunneling microscopy (STM) experiments have shown that, by dosing liquid water to the bare hexagonal boron nitride (h-BN) nanomesh on Rh(111), water dusters can be observed in the nanomesh pores. With the present work, we intend to better understand the nature of the interaction of water with the nanomesh and give indications on the type of structures that have been observed. To this purpose, the corrugated h-BN monolayer on a 12 x 12 Rh(111) slab is calculated, and its structural and electronic properties are studied in some detail. Then the interaction of small water dusters adsorbed on h-BN, with and without the metal, is investigated. The simulation gives insight into the nature of the binding of h-BN to the metal, the role of the corrugation in trapping molecules, and the structure and distribution of the hydrogen bonds formed by the water molecules. Through simulated STM topography, the optimized structures are compared to the experimental results and the most probable configurations of water aggregates within the pore are identified. The results of our calculations suggest that the water aggregates producing the predominant STM images with three protrusions forming an almost equilateral triangle, with side length of about 0.46 nm, are most likely water hexamers.

Recent scanning tunneling microscopy (STM) experiments have shown that, by dosing liquid water to the bare hexagonal boron nitride (h-BN) nanomesh on Rh(111), water dusters can be observed in the nanomesh pores. With the present work, we intend to better understand the nature of the interaction of water with the nanomesh and give indications on the type of structures that have been observed. To this purpose, the corrugated h-BN monolayer on a 12 x 12 Rh(111) slab is calculated, and its structural and electronic properties are studied in some detail. Then the interaction of small water dusters adsorbed on h-BN, with and without the metal, is investigated. The simulation gives insight into the nature of the binding of h-BN to the metal, the role of the corrugation in trapping molecules, and the structure and distribution of the hydrogen bonds formed by the water molecules. Through simulated STM topography, the optimized structures are compared to the experimental results and the most probable configurations of water aggregates within the pore are identified. The results of our calculations suggest that the water aggregates producing the predominant STM images with three protrusions forming an almost equilateral triangle, with side length of about 0.46 nm, are most likely water hexamers.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Date:July 2011
Deposited On:03 Jan 2012 15:56
Last Modified:05 Apr 2016 15:08
Publisher:American Chemical Society
ISSN:1932-7447
Publisher DOI:https://doi.org/10.1021/jp110235y
Other Identification Number:ISI:000292892600020
Permanent URL: https://doi.org/10.5167/uzh-51645

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