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| Author | Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | AA-stacked bilayer square ice between graphene layers | Type | A1 Journal article | ||
Year  |
2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 92 | Issue | 92 | Pages | 245428 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Water confined between two graphene layers with a separation of a few A 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 nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000366731800004 | Publication Date | 2015-12-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 40 | Open Access | |
| Notes | ; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
| Call Number | c:irua:130203 | Serial | 4127 | ||
| Permanent link to this record | |||||