Chapter 1
Theoretical Chemistry for Advanced
Nanomaterials: Computational
and Experimental Approaches
Taku Onishi
Abstract Nowadays, functional analysis is getting indispensable to develop
advanced nanomaterials. Functional analysis at electron and atomic levels can
be performed from both computational and experimental approaches, together with
developments of high-performance computers and experimental instruments. In this
chapter, after an explanation of the definition of nanomaterial, typical computational
and experimental approaches are briefly introduced. Nanomaterials stand for not
only nanosize materials but also materials with nanoscale functionality. After an
introduction of representative nanosize materials such as organic nanomaterial,
cluster and nanoparticle, nanoscale functionalities in perovskites are overviewed.
Finally, recent challenges related to advanced nanomaterials are discussed.
Especially, nanospace chemistry, hydrogen society in the future, lithium-ion battery
safety and replacement of lithium are mentioned.
Keywords Theoretical chemistry · Functional analysis · Nanosize material ·
Nanoscale functionality · Nanospace chemistry · Battery safety
1.1 Introduction
Computational chemistry and physics enable us to predict molecular and crystal
structures for advanced nanomaterials. The functionalities can be revealed by
means of further investigations of energetics, structure and electronic state. Since
experimental research can be also performed to investigate structure and electronic
state, collaborative functional analysis using both computational and experimental
approaches is nowadays getting popular.
T. Onishi ()
Graduate School of Engineering, Mie University, Tsu, Japan
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo,
Oslo, Norway
e-mail: taku@chem.mie-u.ac.jp; taku.onishi@kjemi.uio.no
© Springer Nature Singapore Pte Ltd. 2020
T. Onishi (ed.), Theoretical Chemistry for Advanced Nanomaterials,
https://doi.org/10.1007/978-981-15-0006-0_1
3
Theoretical Chemistry for Advanced
Nanomaterials: Computational
and Experimental Approaches
Taku Onishi
Abstract Nowadays, functional analysis is getting indispensable to develop
advanced nanomaterials. Functional analysis at electron and atomic levels can
be performed from both computational and experimental approaches, together with
developments of high-performance computers and experimental instruments. In this
chapter, after an explanation of the definition of nanomaterial, typical computational
and experimental approaches are briefly introduced. Nanomaterials stand for not
only nanosize materials but also materials with nanoscale functionality. After an
introduction of representative nanosize materials such as organic nanomaterial,
cluster and nanoparticle, nanoscale functionalities in perovskites are overviewed.
Finally, recent challenges related to advanced nanomaterials are discussed.
Especially, nanospace chemistry, hydrogen society in the future, lithium-ion battery
safety and replacement of lithium are mentioned.
Keywords Theoretical chemistry · Functional analysis · Nanosize material ·
Nanoscale functionality · Nanospace chemistry · Battery safety
1.1 Introduction
Computational chemistry and physics enable us to predict molecular and crystal
structures for advanced nanomaterials. The functionalities can be revealed by
means of further investigations of energetics, structure and electronic state. Since
experimental research can be also performed to investigate structure and electronic
state, collaborative functional analysis using both computational and experimental
approaches is nowadays getting popular.
T. Onishi ()
Graduate School of Engineering, Mie University, Tsu, Japan
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo,
Oslo, Norway
e-mail: taku@chem.mie-u.ac.jp; taku.onishi@kjemi.uio.no
© Springer Nature Singapore Pte Ltd. 2020
T. Onishi (ed.), Theoretical Chemistry for Advanced Nanomaterials,
https://doi.org/10.1007/978-981-15-0006-0_1
3