Chapter 5
Enabling Materials By Dimensionality:
From 0D to 3D Carbon-Based
Nanostructures
Simone Taioli
Abstract 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 sp 2 and sp 3 , 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 stressstrain 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
S. Taioli ()
European Centre for Theoretical Studies in Nuclear Physics and Related Areas (ECT*), Trento,
Italy
e-mail: taioli@ectstar.eu; http://www.ectstar.eu/people/profile/taioli
© Springer Nature Singapore Pte Ltd. 2020
T. Onishi (ed.), Theoretical Chemistry for Advanced Nanomaterials,
https://doi.org/10.1007/978-981-15-0006-0_5
135
Enabling Materials By Dimensionality:
From 0D to 3D Carbon-Based
Nanostructures
Simone Taioli
Abstract 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 sp 2 and sp 3 , 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 stressstrain 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
S. Taioli ()
European Centre for Theoretical Studies in Nuclear Physics and Related Areas (ECT*), Trento,
Italy
e-mail: taioli@ectstar.eu; http://www.ectstar.eu/people/profile/taioli
© Springer Nature Singapore Pte Ltd. 2020
T. Onishi (ed.), Theoretical Chemistry for Advanced Nanomaterials,
https://doi.org/10.1007/978-981-15-0006-0_5
135