Journal of Material Sciences & Engineering

Yuan Tian

Publications

• Research Article
  Process of Diamond Surface Termination by Carboxylic and Amino Groups: A Quantum Mechanics Approach
  Author(s): Yuan Tian and Karin LarssonYuan Tian and Karin Larsson
  
  The main goal with the present work has been to study the possibility and thermodynamic stability for a sequential termination with either carboxylic groups (COOH), or amino groups (NH2), from an initially H-terminated diamond (111) or 100)-2x1 surface. It was shown that it is energetically preferable to terminate both types of surfaces with up to 50% with COOH species. Moreover, it was shown possible to terminate both types of surface with up to 100% coverage with NH2 species. In order to follow bond energy variations with variations in surface coverage, the averaged adsorption energies were also calculated. As expected, the lowest COOH coverage (of 6.25 %) resulted in the energetically most preferable adsorption energies. The situation with the NH2 group was identical for the diamond (111) surface, with the lowest surface coverage (of 6.25%) leading .. Read More»
  DOI: 10.4172/2169-0022.1000506

  Abstract PDF