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Enabling materials by dimensionality: from 0D to 3D carbon-based nanostructures

S. Taioli
This chapter is aimed at analysing the influence that dimensional scaling exerts on the electronic, optical, transport and mechanical properties of materials using both experiments and computer simulations. In particular, to climb the “dimensional ladder” from 0D to 3D, we analyse a specific set of all-carbon allotropes, making the best use of the versatility of this element to combine in different bonding schemes, such as sp2 and sp3, resulting in architectures as diverse as fullerenes, nanotubes, graphene, and diamond. Owing to the central role of carbon in future emerging technologies, we will discuss a variety of physical observables to show how novel characteristics emerge by increasing or decreasing the dimensional space in which particles can move, ranging from the charge transport in semiconductor (diamond) and semimetallic (graphite) samples to the stress-strain characteristics of several 2D carbon-based materials, to the gas absorption and selectivity in pillared structures and to the thermal diffusion in foams. In this respect, our analysis uses ab initio, multiscale and Monte Carlo (MC) methods to deal with the complexity of physical phenomena at different scales. In particular, the response of the systems to external electromagnetic fields is described using the effective dielectric model of the plasma losses within a Monte Carlo framework, while pressure fields are dealt with the ab initio simulation of the stress-strain relationships. Moreover, in this chapter we present recent theoretical and experimental investigations aimed at producing graphene and other carbon-based materials using supersonic molecular beam epitaxy on inorganic surfaces, starting from fullerene precursors. We mostly focus on the computational techniques used to model various stages of the process on multiple length and time scales, from the breaking of the fullerene cage upon impact to the rearrangement of atoms on the metal surface used to catalyse graphene formation. The insights obtained by our computational modelling of the impact and of the following chemical-physical processes underlying the materials growth have been successfully used to set up an experimental procedure that ended up in the production of graphene flakes by C60 impact on copper surfaces.
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Theoretical Chemistry for Advanced Nanomaterials, pp 135-200 (2020), Springer, Singapore