First-principles molecular-level study of phosphonate-induced electronic modulation and visible-light response in a tungsten–oxo cluster (opens in new tab)

Understanding how local coordination environments influence the electronic structure of tungsten-based hybrid systems is essential for the rational design of visible-light-responsive functional materials. In this work, we present a first-principles investigation of the electronic and optical properties of a phosphonate-coordinated tungsten-oxo model using a finite-cluster approach. A minimal W–phosphonate unit was adopted to capture the essential local features of the W–O–P motif while remain...