Quantitative Advances in the Zintl-Klemm Formalism
| Title | Quantitative Advances in the Zintl-Klemm Formalism |
| Publication Type | Book Chapter |
| Year of Publication | 2011 |
| Authors | Miller GJ, Schmidt MW, Wang F, You TS |
| Editor | Fassler TF |
| Book Title | Zintl Phases: Principles and Recent Developments |
| City | Berlin |
| Publisher | Springer-Verlag Berlin |
| Volume | 139 |
| Pages | 1-55 |
| Series Title | Structure and Bonding |
| ISBN Number | 0081-5993978-3-642-21149-2 |
| Accession Number | WOS:000293193800001 |
| Keywords | alkalimetalle 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 |
| Abstract | 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. |
| DOI | 10.1007/430_2010_24 |
| Abbreviation | Struct. Bond. |
