The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobile lattice vacancies. Using density functional theory, we map out the potential energy surface for the motion of mono-vacancies in the vicinity of multi-vacancy defects. The inhomogeneous bond strain created by the multi-vacancy complexes strongly biases the activation energy barriers for single vacancy motion over a wide area. Kinetic Monte Carlo simulations based on rates from ab initio derived activation energies are performed to investigate the dynamical evolution of single vacancies in these strain fields. The resultant coalescence processes reveal that the dominant morphology of multi-vacancy complexes will consist of vacancy lines running in the two primary crystallographic directions, and that more thermodynamically stable structures, such as holes, are kinetically inaccessible from mono-vacancy aggregation alone.

Download full-text PDF

Source
http://dx.doi.org/10.1039/c3nr06222hDOI Listing

Publication Analysis

Top Keywords

multi-vacancy complexes
12
strain fields
8
coalescence individual
8
individual mobile
8
strain created
8
created multi-vacancy
8
vacancy diffusion
4
coalescence
4
diffusion coalescence
4
coalescence graphene
4

Similar Publications

Detailed formation processes of stable dislocations in graphene.

Nanoscale

December 2014

Department of Materials Science and Engineering, Seoul National University, Seoul 151-742, Republic of Korea.

We use time-dependent HRTEM to reveal that stable dislocation pairs in graphene are formed from an initial complex multi-vacancy cluster that undergoes multiple bond rotations and adatom incorporation. In the process, it is found that the transformation from the formed complex multi-vacancy cluster can proceed without the increase of vacancy because many atoms and dimers are not only evaporated but also actively adsorbed. In tight-binding molecular dynamics simulations, it is confirmed that adatoms play an important role in the reconstruction of non-hexagonal rings into hexagonal rings.

View Article and Find Full Text PDF

The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobile lattice vacancies. Using density functional theory, we map out the potential energy surface for the motion of mono-vacancies in the vicinity of multi-vacancy defects.

View Article and Find Full Text PDF

The need for both high electrical conductivity and low thermal conductivity creates a design conflict for thermoelectric systems, leading to the consideration of materials with complicated crystal structures. Rattling of ions in cages results in low thermal conductivity, but understanding the mechanism through studies of the phonon dispersion using momentum-resolved spectroscopy is made difficult by the complexity of the unit cells. We have performed inelastic X-ray and neutron scattering experiments that are in remarkable agreement with our first-principles density-functional calculations of the phonon dispersion for thermoelectric Na(0.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!