Abstract
Electronic structure calculations predict the existence of a novel type of a chemically bound noble gas compound. The predicted species is an extended linear and periodic polymer, made of the repeat unit -(XeCC)-, where CC is the acetylenic group. The polymer has a strong partly ionic nature, with positive partial charge on the xenon atoms and a negative one on the CC groups. High energy barriers are found for the removal of a Xe atom from the chain, indicating high stability. This is the first polymer with a noble-gas-containing building block.
Original language | English |
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Article number | 171101 |
Journal | Journal of Chemical Physics |
Volume | 122 |
Issue number | 17 |
DOIs | |
State | Published - May 2005 |