Cyclic and linear polymeric structures of [Formula Presented] (n=3–7) molecules

Hiroaki Kawamura, Vijay Kumar, Qiang Sun, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

[Formula Presented] and [Formula Presented] are very stable molecules with high ionization potentials and low electron affinities. Yet, we report the findings of higher aluminum hydrides, [Formula Presented] [Formula Presented] with cyclic or linear polymeric structures that are even more stable. These represent the possibilities of associating higher contents of hydrogen with aluminum clusters. We use first-principles calculations with a plane-wave basis as well as a linear combination of atomic-orbitals method. The binding energies and the highest occupied–lowest unoccupied molecular-orbital gaps of these molecules are significantly higher as compared to the values for the three-dimensional structures of hydrogenated aluminum clusters. The energetic and fragmentation behavior shows that these molecules should be stable up to a size of at least [Formula Presented] in cyclic or polymeric forms.

Original languageEnglish
Number of pages1
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume67
Issue number6
DOIs
Publication statusPublished - 2003 Jan 1

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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