Ca//3Al//2Si//2: AN INORGANIC STRUCTURE ANALOGOUS TO BUT NOT ISOELECTRONIC WITH POLYACENE.

Jing Li, Roald Hoffmann

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The orthorhombic Ca//3Al//2Si//2 structure contains well-separated parallel Al//2Si//2**6** minus chains which extend infinitely in one dimension. The chains resemble structurally the organic polymer polyacene but are more electron-rich. The similarities and the differences in the electronic structure of the two polymers, inorganic and organic, can be appreciated following two constructions of the band structure of the system. Within each chain there are two nonequivalent lattice sites: a twofold one and a threefold one. Three possible ways of assigning Al and Si atoms to these sites are examined. The preferred and realized choice is that all Si atoms reside in the twofold sites, all Al atoms in the threefold ones. A rationale for this is given.

Original languageEnglish
Pages (from-to)887-893
Number of pages7
JournalJournal of Physical Chemistry
Volume92
Issue number4
Publication statusPublished - Jan 1 1988

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Organic polymers
Atoms
Inorganic polymers
atoms
polymers
Band structure
Electronic structure
electronic structure
Electrons
electrons

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Ca//3Al//2Si//2 : AN INORGANIC STRUCTURE ANALOGOUS TO BUT NOT ISOELECTRONIC WITH POLYACENE. / Li, Jing; Hoffmann, Roald.

In: Journal of Physical Chemistry, Vol. 92, No. 4, 01.01.1988, p. 887-893.

Research output: Contribution to journalArticle

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