Core Level Orbital Interactions and Fast Ion Conduction

Autor:	Keith H. Johnson, M. Oliveria
Rok vydání:	1992
Předmět:	Molecular dynamics Materials science X-ray photoelectron spectroscopy Chemical physics Fast ion conductor Molecular orbital Electronic structure Electron Atomic physics Thermal conduction Ion
Zdroj:	MRS Proceedings. 293
ISSN:	1946-4274 0272-9172
Popis:	Although there has been much success in theoretical modelling of fast ion conductors with molecular dynamics simulations, there has been less attention paid to development of a chemical understanding of fast ion conduction. In this paper we explore the importance of core level interactions and the role that they play in constructing high diffusivity paths in solids. In particular, we have carried out molecular orbital calculations (using the self-consistent-field X-alpha scattered-wave method) on AgI clusters to examine the orbital interactions of the filled Ag 4d level. We hypothesize that it is the interaction of the d electrons that is responsible for fast ion conduction in AgI and other Ag and Cu binary fast ion conductors. The results of these calculations will be compared with other electronic structure calculations and XPS data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d2e5f8ab4fc6e7dabbc8b526a82ef271 https://doi.org/10.1557/proc-293-207 Zobrazit plný text záznamu Full text from SpringerLink