A Monte Carlo Study of Surface Reconstruction in (100) and (111) Diamond Surfaces and Nanodiamond

Abstract

A Monte-Carlo (MC) study of the surface reconstruction and relaxation of the diamond (100) and (111) surfaces is presented. Surface reconstruction events have been simulated using as empirical 2+3 body potential fitted to ab initio data. MC simulations are first performed on thick diamond slabs with (100) and (111) surfaces in order to evaluate the quality of the potential. The results obtained are then compared to those obtained using computational methods and experimental results. Reconstruction results for nanodiamond crystals with (100) surfaces of sizes ranging from 0.5 to 2 nm are then presented and discussed.

Keywords:

• Monte-Carlo study
• Nanodiamond
• Diamond slab
• Molecular dynamics

Acknowledgements

The authors would like to thank the Victorian Partnership for Advanced Computing for support and access to their computing facilities and Mr Geoff Leach of Department of Computer Science, RMIT University, for supplying the molecular CAD program that was used in construction of the nanodiamond structures.

Notes

*[email protected]

^†[email protected]

^¶[email protected]