Year: 2011
Type: preprint
Abstract: The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the pristine molecule governed with a particular algorithm. A spatial distribution of the number of effectively unpaired electrons NDA over the carbon carcass lays the algorithm foundation. The atomically mapped high rank NDA values are taken as pointers of target atoms at each reaction step. A complete hydrogenation followed by the formation of regular chairlike graphane structure (CH)n is possible if only all the edge carbon atoms at the perimeter of pristine sheet are fixed thus simulating a fixed membrane, while the sheet is accessible for hydrogen atoms from both side. The calculations were performed within the framework of unrestricted broken symmetry Hartree-Fock approach by using semiempirical AM1 technique.
Source: arXiv (Cornell University)
Authors: Sheka, E. F., Popova, N. A.
Institution: Institute of Problems of Chemical Physics
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1491343579