Simulating nano-carbon materials

Ian Snook*, Amanda Barnard, Salvy Russo, Ryan Springal, Jhan Srbinovsky

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)495-504
Number of pages10
JournalMolecular Simulation
Issue number6-7
Publication statusPublished - 15 May 2005
Externally publishedYes


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