Evolution of the atomic and electronic structures of CuO clusters: a comprehensive study using the DFT approach
Soumitra Das, Sandeep Nigam, Pramod Sharma, Chiranjib Majumder
Abstract
show higher binding energy and electron affinity (∼6.5 eV) with lower ionization energy (5.5-6.0 eV). This unique feature of the octamer and dodecamer indicates that they are very promising candidates for both oxidizing and reducing agents in different important chemical reactions.
Topics & Concepts
Chemical physicsElectronic structureMaterials scienceNanotechnologyComputational chemistryPhysicsChemistryCopper-based nanomaterials and applicationsZnO doping and propertiesCatalytic Processes in Materials Science