Document Details Document Type : Article In Journal  Document Title : Structural and electronic properties of H-passivated graphene Structural and electronic properties of H-passivated graphene   Subject : Physics  Document Language : English  Abstract : The atomic and electronic structures of graphane (hydrogen-passivated graphene) are theoretically investigated using the local density approximation (LDA) of the density functional theory (DFT) and the pseudopotential method. Our total energy calculations suggest that the chairlike configuration for graphane is more energetically stable than the boatlike and tablelike configurations by approximately 0.129 eV/cell and 0.655 eV/cell, respectively. Our calculations suggest that the LDA band gap of the chairlike structure is approximately 3.9 eV. The equilibrium geometry and the band structure of the chairlike conformer are investigated and compared with the available experimental and theoretical data. We further present total and partial charge density to reveal the orbital nature of the highest occupied and the lowest unoccupied states.  ISSN : 0169-4332  Journal Name : Applied Surface Science  Volume : 256  Issue Number : 19  Publishing Year : 1431 AH 2010 AD  Article Type : Article  Added Date : Sunday, October 23, 2011  Researchers Researcher Name (Arabic) Researcher Name (English) Researcher Type Dr Grade Email علي زين الزهراني AlZahrani, Ali Z Researcher Doctorate azalzahrani@kau.edu.sa G P Srivastava Srivastava, G P Researcher Doctorate   Files File Name Type Description  31113.pdf pdf Abstract Back To Researches Page