Physics – Condensed Matter – Materials Science
Scientific paper
2009-10-22
Nanotechnology 20 (2009) 465704
Physics
Condensed Matter
Materials Science
15 pages, 6 figures
Scientific paper
10.1088/0957-4484/20/46/465704
Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated using \textit{ab initio} and reactive molecular dynamics simulations the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process leading to membrane shrinkage and extensive membrane corrugations. These results also suggest that large domains of perfect graphane-like structures are unlikely to be formed, H frustrated domains are always present.
Autreto Pedro A. S.
Flores Marcelo Z. S.
Galvao Douglas S.
Legoas Sergio B.
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