Ab initio study of cubyl chains and networks

The spatial arrangements and physical properties of one- and two-dimensional structures, based on the amazing cubane (C(8)H(8)) molecule, are investigated in detail. In particular, we compute the electronic structure, both by first principle calculations and by semiempirical methods. The elastic and...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2004-11, Vol.121 (18), p.9172-9177
Main Authors: Valencia, F, Romero, A H, Kiwi, Miguel, Ramirez, R, Toro-Labbe, A
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The spatial arrangements and physical properties of one- and two-dimensional structures, based on the amazing cubane (C(8)H(8)) molecule, are investigated in detail. In particular, we compute the electronic structure, both by first principle calculations and by semiempirical methods. The elastic and vibrational properties are evaluated as well. All these results are compared with those of the single cubane molecule, in order to elucidate the influence of dimensionality.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1805492