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How Chemistry and Physics Meet in the Solid State
Author(s) -
Hoffmann Roald
Publication year - 1987
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198708461
Subject(s) - delocalized electron , parallels , intuition , theoretical physics , atomic orbital , chemistry , solid state , chemical physics , nanotechnology , physics , quantum mechanics , epistemology , materials science , philosophy , engineering , mechanical engineering , electron
Abstract To make sense of the marvelous electronic properties of the solid state, chemists must learn the language of solid‐state physics, of band structures. An attempt is made here to demystify that language, drawing explicit parallels to well‐known concepts in theoretical chemistry To the joint search of physicists and chemists for understanding of the bonding in extended systems, the chemist brings a great deal of intuition and some simple but powerful notions. Most important among these is the idea of a bond, and the use of frontier‐orbital arguments. How to find localized bonds among all those maximally delocalized bands? Interpretative constructs, such as the density of states, the decomposition of these densities, and crystal orbital overlap populations, allow a recovery of bonds, a finding of the frontier orbitals that control structure and reactivity in extended systems as well as discrete molecules.