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Dangling bond-induced graphitization process on the (111) surface of diamond nanoparticles
1Institute for Chemical Physics and Department of Chemistry, Xi'an Jiaotong University, Xi'an 710049, China.
The Journal of Chemical Physics
|February 2, 2011
Summary
Dangling bonds on nanodiamond surfaces drive graphitization into bucky diamonds. Their orientation dictates the transformation, offering insights into sp(3) to sp(2) bonding changes.
Area of Science:
- Materials Science
- Computational Chemistry
- Surface Science
Background:
- Nanodiamonds (NDs) are carbon allotropes with unique properties.
- Understanding phase transformations in NDs is crucial for advanced materials.
- Graphitization is a key process in converting NDs to other carbon structures.
Purpose of the Study:
- To elucidate the intrinsic mechanism of graphitization on the (111) surface of nanodiamonds.
- To investigate the role of dangling bonds (DBs) in the transformation to bucky diamonds.
- To propose and verify a criterion for C-C bond rupture during phase transition.
Main Methods:
- Density Functional Theory (DFT) computations.
- Density Functional based Tight-Binding (DFTB) simulations.
- Analysis of surface dangling bond orientation and energy contributions.
Main Results:
- Dangling bonds on ND surfaces are critical for graphitization.
- The orientation of DBs on different ND surfaces determines graphitization occurrence.
- A criterion for C-C bond rupturing in the [111] direction was proposed and verified.
- Energy contributions of four-coordinated carbon atoms on the (111) surface were detailed.
Conclusions:
- Dangling bond orientation is a key factor in nanodiamond graphitization.
- The study provides a mechanism for the sp(3) to sp(2) phase transformation.
- Findings enhance understanding of DB influence on carbon bonding structures.
