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Stabilization of H(3) (+) in the high pressure crystalline structure of H(n)Cl (n = 2–7)

The particle-swarm optimization method has been used to predict the stable high pressure structures up to 300 GPa of hydrogen-rich group 17 chlorine (H(n)Cl, n = 2–7) compounds. In comparison to the group 1 and 2 hydrides, the structural modification associated with increasing pressure and hydrogen...

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Detalles Bibliográficos
Autores principales: Wang, Ziwei, Wang, Hui, Tse, John S., Iitaka, Toshiaki, Ma, Yanming
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5491956/
https://www.ncbi.nlm.nih.gov/pubmed/28706623
http://dx.doi.org/10.1039/c4sc02802c
Descripción
Sumario:The particle-swarm optimization method has been used to predict the stable high pressure structures up to 300 GPa of hydrogen-rich group 17 chlorine (H(n)Cl, n = 2–7) compounds. In comparison to the group 1 and 2 hydrides, the structural modification associated with increasing pressure and hydrogen concentration is much less dramatic. The polymeric HCl chains already present in the low temperature phase under ambient pressure persist in all the high pressure structures. No transfer of electrons from the chlorine atoms into the interstitial sites is found. This indicates the chemical bonding at high pressure in group 17 elements is fundamentally different from the alkali and alkaline elements. It is found that almost perfectly triangular H(3) (+) ions can be stabilized in the crystalline structure of H(5)Cl.