Structure and electronic properties of copper oxide clusters and the effect of reacting with water investigated using Monte Carlo simulations and DFT calculations

Sub-Picosecond Photodynamics of Small Neutral Copper Oxide Clusters

“…There is a strong propensity for Cu atoms to participate as bridging atoms between O atoms. Our calculations are consistent with reported geometries [30][31][32][33] and the lowest energy structures are reported next to their transient spectra in Figs. 2-5.…”

“…Density functional theory (DFT) calculations have explored the structures and properties of small copper oxide clusters. [30][31][32][33][34][35][36][37] Despite the growing importance of copper oxide clusters, limited data is available regarding their excited state properties, which are of fundamental interest for photocatalytic applications. Here, we present experimental measurements of the charge-carrier photodynamics in small neutral copper oxide clusters (CunOx, n < 5) and employ DFT calculations to determine lowest energy structures between isomers and the relationship of excited state lifetimes and the charge carrier topology.…”

Sub-picosecond photodynamics of small neutral copper oxide clusters

“…There is a strong propensity for Cu atoms to participate as bridging atoms between O atoms. Our calculations are consistent with reported geometries [30][31][32][33] and the lowest energy structures are reported next to their transient spectra in Fig. 2-5.…”

“…Density functional theory (DFT) calculations have explored the structures and properties of small copper oxide clusters. [30][31][32][33][34][35][36][37] Despite the growing importance of copper oxide clusters, limited data is available regarding their excited state properties, which are of fundamental interest for photocatalytic applications. Here, we present experimental measurements of the charge-carrier photodynamics in small neutral copper oxide clusters (Cu n O x , n o 5) and employ DFT calculations to determine lowest energy structures between isomers and the relationship of excited state lifetimes and the charge carrier topology.…”

Evolution of the atomic and electronic structures of CuO clusters: a comprehensive study using the DFT approach

“…[24][25][26][27] Theoretical studies compliment these studies by predicting the structural motifs of the oxygen rich clusters. [28][29][30][31][32] Thus, oxygen rich and oxygen deficient clusters are reasonably well investigated; however, there are fewer reports on stoichiometric clusters. Matsuda et al observed stoichiometric clusters under single photon ionization conditions (118 nm) where the clusters undergo the least fragmentation in the laser ionization process.…”