Quantitative Advances in the Zintl-Klemm Formalism

TitleQuantitative Advances in the Zintl-Klemm Formalism
Publication TypeBook Chapter
Year of Publication2011
AuthorsMiller GJ, Schmidt MW, Wang F, You TS
EditorFassler TF
Book TitleZintl Phases: Principles and Recent Developments
PublisherSpringer-Verlag Berlin
Series TitleStructure and Bonding
ISBN Number0081-5993978-3-642-21149-2
Accession NumberWOS:000293193800001
Keywordsalkalimetalle zu halbmetallen, CALCULATIONS, crystal-structure, electronic structure, electronic-structure, equal-to 1, initio molecular-dynamics, intermetallic compounds, ternary silicides, tetraphosphorus tetrasulfide, total-energy, wave basis-set, Zintl-Klemm Formalism

The Zintl-Klemm formalism has enjoyed tremendous success for rationalizing numerous network- and cluster-based structures involving main group elements. As research continues to explore the applicability of this potentially predictive concept, developments in theoretical and computational chemistry allow the study of larger and heavier molecular and solid-state building blocks to test this powerful formalism semiquantitatively, as well as improved handling of interatomic interactions involving widely disparate elements. Inherent in the Zintl-Klemm formalism is a coexisting tension between anisotropic, covalent bonding interactions, and isotropic, ionic, or metallic bonding forces collected in a system whose equilibrium volume is governed by atomic sizes via core repulsions. This chapter summarizes recent applications and quantitative developments of the Zintl-Klemm formalism, emphasizing results of first-principles calculations on molecules and extended solids, as well as selected experimental results that address the general validity of using this simple concept.

AbbreviationStruct. Bond.