Thorough searches for more and more performing materials or for materials with novel properties and functions require a profound understanding of their structure-property relationships. While a detailed knowledge of the structure of a material, either through experimental and/or in silico ap- proaches, is a necessary and fundamental prerequisite for its study, it should not be overlooked that the geometrical and electronic (and magnetic) structure of a material is ultimately related to its chemical bonding features. And as an obvious consequence, the material's properties are in turn de- termined by those same features. The aim of this chapter is therefore to present an overview of theories, models and techniques which have found broad applications in the study of chemical bonding in materials. Rather than offering a comprehensive list of examples from literature, our main focus is on discussing the basic tenets of such tools, along with a discussion of their physical contents and limits, so as to favor their proper use. None- theless, the chapter concludes with a number of worked examples, illus- trating in some detail the synergic use of most of the outlined approaches.

Chemical Bonding Investigations for Materials

DAVIDE CERESOLI;
2018

Abstract

Thorough searches for more and more performing materials or for materials with novel properties and functions require a profound understanding of their structure-property relationships. While a detailed knowledge of the structure of a material, either through experimental and/or in silico ap- proaches, is a necessary and fundamental prerequisite for its study, it should not be overlooked that the geometrical and electronic (and magnetic) structure of a material is ultimately related to its chemical bonding features. And as an obvious consequence, the material's properties are in turn de- termined by those same features. The aim of this chapter is therefore to present an overview of theories, models and techniques which have found broad applications in the study of chemical bonding in materials. Rather than offering a comprehensive list of examples from literature, our main focus is on discussing the basic tenets of such tools, along with a discussion of their physical contents and limits, so as to favor their proper use. None- theless, the chapter concludes with a number of worked examples, illus- trating in some detail the synergic use of most of the outlined approaches.
2018
Istituto di Scienze e Tecnologie Molecolari - ISTM - Sede Milano
1782629610
DFT
charge density
QTAIM
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/343208
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