Cyclic and linear polymeric structures of AlnH3n (n=3-7) molecules

Hiroaki Kawamura; Vijay Kumar; Qiang Sun; Yoshiyuki Kawazoe

Cyclic and linear polymeric structures of Al_nH_3n (n=3-7) molecules

Hiroaki Kawamura, Vijay Kumar, Qiang Sun, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

The cyclic and linear polymeric structures of Al_nH_3n (n=3-7) molecules were investigated. 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. Results showed that these molecules should be stable up to a size of atleast n=4 in cyclic or polymeric forms.

Original language	English
Article number	063205
Pages (from-to)	632051-632058
Number of pages	8
Journal	Physical Review A - Atomic, Molecular, and Optical Physics
Volume	67
Issue number	6
Publication status	Published - 2003 Jun

Cite this

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title = "Cyclic and linear polymeric structures of AlnH3n (n=3-7) molecules",

abstract = "The cyclic and linear polymeric structures of AlnH3n (n=3-7) molecules were investigated. 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. Results showed that these molecules should be stable up to a size of atleast n=4 in cyclic or polymeric forms.",

author = "Hiroaki Kawamura and Vijay Kumar and Qiang Sun and Yoshiyuki Kawazoe",

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AU - Kawazoe, Yoshiyuki

PY - 2003/6

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N2 - The cyclic and linear polymeric structures of AlnH3n (n=3-7) molecules were investigated. 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. Results showed that these molecules should be stable up to a size of atleast n=4 in cyclic or polymeric forms.

AB - The cyclic and linear polymeric structures of AlnH3n (n=3-7) molecules were investigated. 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. Results showed that these molecules should be stable up to a size of atleast n=4 in cyclic or polymeric forms.

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SN - 1050-2947

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ER -

Cyclic and linear polymeric structures of Al_nH_3n (n=3-7) molecules

Abstract

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