Simulating nano-carbon materials

Abstract

The structure of carbon based nano-scale materials is extremely diverse at the molecular level and is very important in determining the properties and potential uses of these materials. Ab initio quantum mechanical methods have proved to be successful in giving insight into this structure. This is especially so, for nano-diamond clusters, -wires and -tubes. Here, we apply ab initio DFT based simulations to study some aspects of the structure and properties of graphene layers and graphene tubes to compare and contrast some of their properties such as energy, interconversion and X-ray spectra.

Keywords:

• Molecular level
• Nano-tubes
• DFT
• Interconversion

Acknowledgements

We would like to thank the Victorian Partnership for Advanced Computing (VPAC) and the Australian Partnership for Advanced Computing (APAC) for generous allocations of computer time.

Notes

^†JGY New Materials Development Co., Ltd., People's Republic of China