AA-stacked bilayer square ice between graphene layers?

Datum: 13 januari 2016

Locatie: Universiteit Antwerpen - Campus Groenenborger - Room U.241

Tijdstip: 16 - 17 uur

Organisatie / co-organisatie: Condensed Matter Theory (CMT)

Korte beschrijving: Condensed Matter Theory seminar presented by Mario Sobrino Fernandez

AA-stacked bilayer square ice between graphene layers?

Condensed Matter Theory seminar given by:

Mario Sobrino Fernandez from the CMT group @ UAntwerp

Title: AA-stacked bilayer square ice between graphene layers?

Abstract: Water confined between two graphene layers with a separation of a few Angstrom forms a layered two- dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is non-polar and non-ferroelectric. We provide different energetic considerations and H-bonding results that explain the inter-layer and intra-layer properties of two-dimensional ice. The controversial AA-stacking found experimentally [G. Algara-Siller et al. Nature 519, 443445 (2015)] is consistent with our minimum energy crystal structure of bilayer ice. Furthermore, we predict that odd-number of layers of ice has the same lattice structure as monolayer ice, while even number of ice layers exhibit the square ice AA-stacking of bilayer ice.

Contact e-mail: lucian.covaci@uantwerpen.be

Link: https://www.uantwerpen.be/cmt