Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals
Ist Teil von
Journal of computational chemistry, 2024-05, Vol.45 (14), p.1130-1142
Ort / Verlag
New York: Wiley Subscription Services, Inc
Erscheinungsjahr
2024
Link zum Volltext
Quelle
Wiley Online Library Journals Frontfile Complete
Beschreibungen/Notizen
The Local Vibrational Mode Analysis, initially applied to diverse molecular systems, was extended to periodic systems in 2019. This work introduces an enhanced version of the LModeA software, specifically designed for the comprehensive analysis of two and three‐dimensional periodic structures. Notably, a novel interface with the Crystal package was established, enabling a seamless transition from molecules to periodic systems using a unified methodology. Two distinct sets of uranium‐based systems were investigated: (i) the evolution of the Uranyl ion (UO 22+) traced from its molecular configurations to the solid state, exemplified by Cs 2UO 2Cl 4 and (ii) Uranium tetrachloride (UCl 4) in both its molecular and crystalline forms. The primary focus was on exploring the impact of crystal packing on key properties, including IR and Raman spectra, structural parameters, and an in‐depth assessment of bond strength utilizing local mode perspectives. This work not only demonstrates the adaptability and versatility of LModeA for periodic systems but also highlights its potential for gaining insights into complex materials and aiding in the design of new materials through fine‐tuning.