https://ogma.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:33761 2 transition, a key step in the nucleation of both graphene and carbon nanotubes. Increasing the presence of hydrogen during nucleation stabilises smaller ring structures earlier in the nucleation process, in fragments as small as carbon pentagons, which are known to be a key intermediate structure in carbon nanostructure nucleation. Conversely, lower hydrogen chemical potentials lead to the formation of carbon ring structures only in much larger fragments. These results present a new potential route by which hydrogen leads to greater control over CVD-synthesised carbon nanotubes and graphene, i.e. by driving the formation of smaller, more stable ring structures earlier in the growth process.]]> Wed 04 Dec 2019 12:09:12 AEDT ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:20325 Sat 24 Mar 2018 07:55:10 AEDT ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:27721 Sat 24 Mar 2018 07:24:37 AEDT ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:46096 ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.]]> Fri 11 Nov 2022 11:14:22 AEDT ]]>