Correlating the Crystal Structure and Optical Response of DNA-Stabilized Ag₁₆Cl₂ Clusters.

ABSTRACT: We investigate the electronic structure and optical response of the DNA-stabilized silver cluster (DNA)₂-Ag₁₆Cl₂ using density functional theory in its ground-state and linear-response forms. Our calculations are based on experimental crystal data, where DNA strands, mutated by guanosine-inosine change, are protecting an inorganic Ag₁₆Cl₂ core [CerretaniNanoscale Adv.2022, 4, 3212-3217]. We find a remarkable sensitivity of the computed optical absorption spectrum on (i) the level of approximations of how the clusters' environment is modeled (implicit continuum solvent model, with or without the explicit crystal water molecules in the vicinity of the DNA strands), (ii) the level of the approximations regarding the electron-electron exch

SUBMITTER: Khatun M 

PROVIDER: S-EPMC12604614 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature