Contents
Part I Introduction
1
Theoretical Chemistry for Advanced Nanomaterials:
Computational and Experimental Approaches . . . . . . . . . . . . . . . . . . . . . . . . .
3
Taku Onishi
Part II Computational Approach
2
Quantum Chemistry in Perovskite Fluoride and Hydride:
Nanoscale Hydride Ion Conduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
Taku Onishi
3
Local Dielectric Constant Density Analysis of High-k Dielectric
Nanomaterial . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
Masato Senami and Akinori Fukushima
4
Nanoscale First-Principles Electronic Structure Simulations
of Materials Relevant to Organic Electronics . . . . . . . . . . . . . . . . . . . . . . . . . . . 89
Susumu Yanagisawa and Ikutaro Hamada
Part III Interplay Between Computational
and Experimental Approaches
5
Enabling Materials By Dimensionality: From 0D to 3D
Carbon-Based Nanostructures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
Simone Taioli
6
Group 13–15 Needle-Shaped Oligomers and Nanorods:
Structures and Electronic Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 201
Anna V. Pomogaeva and Alexey Y. Timoshkin
vii