Accession Number : ADA591478


Title :   Adsorption of NH2 on Graphene in the Presence of Defects and Adsorbates


Descriptive Note : Journal article


Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC


Personal Author(s) : Junkermeier, Chad E ; Solenov, Dmitry ; Reinecke, Thomas L


Full Text : http://www.dtic.mil/dtic/tr/fulltext/u2/a591478.pdf


Report Date : 05 Feb 2013


Pagination or Media Count : 7


Abstract : Amine, NH2, is of interest as a linker between organic molecules and graphene in novel biotechnologies. We used ab initio electronic structure calculations to study NH2 adsorption on graphene in the presence of surface defects and other adsorbates, including N, B, F, H, and OH. Amine is found to form a semi-ionic bond of 0.778 eV on pristine graphene. Its binding is found to be modified near other defects, and the adsorption energy is dependent on the neighbor order.


Descriptors :   *ADSORBATES , *ADSORPTION , *AMINES , *DEFECTS(MATERIALS) , *GRAPHENE , ADATOMS , BONDING , CHARGE TRANSFER , DENSITY FUNCTIONAL THEORY , NUCLEAR BINDING ENERGY


Subject Categories : Organic Chemistry
      Physical Chemistry
      Miscellaneous Materials
      Mechanics


Distribution Statement : APPROVED FOR PUBLIC RELEASE