Quantum-Chemical Simulation of Interaction of Hydrogen with Diamond Nanoclusters

Abstract

The quantum chemical calculations of vacancy defect stable configurations on the diamond surface C (100) –(2×1) are represented, differing in the geometry, electronic states and formation energy. The activation energies of chemisorption and C-H bond energy in mono- and dihydride states are defined. The possible desorption mechanisms of hydrogen in the defect area, depending on the surface hydrogenation level, are proposed. We found that depending on the defect state type, desorption mechanism, and surface coverage by hydrogen, the activation energy of molecular hydrogen desorption from the (100) diamond surface containing a vacancy defect has the value of E_D = 1.9–5.2 eV.

Keywords:

• Diamond surface
• computer simulation
• vacancy
• hydrogen desorption

Acknowledgments

The present work was supported through a research grant for Russian Ministry of Education and Science (Contract No. 16.552.11.7014).