Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study
Francesco Silvio Gentile, Marianna Pannico, Mauro Causà, Giuseppe Mensitieri, Giulio Di Palma, Giuseppe Scherillo, Pellegrino Musto
Abstract
This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in light of an<italic>ab initio</italic>theoretical analysis of the vibrational spectra of the framework.
Topics & Concepts
Materials scienceMetal-organic frameworkQuantumSpectroscopyMetalNanotechnologyChemistryPhysical chemistryMetallurgyPhysicsAdsorptionQuantum mechanicsMetal-Organic Frameworks: Synthesis and ApplicationsCrystal Structures and PropertiesInorganic Fluorides and Related Compounds