Structural and electronic properties of the adsorption of nitric oxide molecule on copper clusters CuN(N = 1–7): A DFT study

Theoretical study of the electronic structure of the complexes of gold, silver, and copper mono- and bimetallic nanoclusters decorated on graphitic carbon nitride (g-C3N4): DFT and TD-DFT studies of photocatalytic activity

“…The obtained result for the Cu 4 cluster in its ground state is consistent with the DFT study of the Cu n ( n = 3–7) clusters conducted by Abdulhakim Ahmed. 49 Furthermore, Fan et al conducted a DFT analysis of the anionic, cationic, and neutral silver clusters and found that, for the neutral Ag 4 , the planar rhombus configuration is the most stable. 58 Bimetallic Au 2 –Ag 2 , Au 2 –Cu 2 , and Ag 2 –Cu 2 clusters with different metal atom arrangements are optimized and the planar rhombus appears to be the isomer with the lowest energy as stated in the literature.…”

“…47 In addition, previously reported studies obtained accurate results using this functional to study Au n , Ag n , and Cu n clusters. [48][49][50] However, in the majority of these reports, the LANL2DZ basis set was employed, while in our work we use the def2-TZVP basis set which is more advanced compared to the LANL2DZ. When metal clusters and the g-C 3 N 4 model were optimized, the most stable structure of each metal cluster was located above the g-C 3 N 4 cavity and the resultant complexes were again reoptimized using a similar level of theory.…”

A DFT + U Study on the Stability of Small CuN Clusters (N = 3–6 Atoms): Calculation of Phonon Frequencies

“…It is then clear that performing calculations accurately in both ranges is extremely important. However, although several theoretical works based on DFT have studied the structure of small copper clusters [16,21,22,[30][31][32][33][34][35][36][37][38][39][40][41], to the best of our knowledge, no previous work has included the Hubbard U correction and van der Waals (vdW) dispersion forces simultaneously within a spin-polarized treatment (SGGA + vdW + U for short). By the end, we hope to convey the message that this level of treatment is indeed relevant, with important implications for future studies involving interactions between supported Cu clusters and molecules, where adsorbate-metal hybridization interaction, as well as physisorption governed by dispersion forces, are frequently present.…”

“…The interaction of Cu N cluster (N = 1-4) nanoparticles with ChCl:Urea deep eutectic solvent was studied by Ghenaatian and coworkers in 2021 [12], whereas the stability of Cu N clusters (N = 1-4) adsorbed on CuAlO 2 surfaces was studied using atomic thermodynamics by Wang and coworkers in 2022 [14]. The frequent use of these sizes of Cu N clusters motivated us to review the structures reported as stable for small copper clusters in vacuum, finding large differences between the results reported in previous works, despite the fact that some of them used the same level of theory [16,21,22,[30][31][32][33][34][35][36][37][38][39][40][41]. These differences further motivated us to carry out a study on the stability of small copper clusters, considering the frequently used cluster sizes (3-6 atoms), where the greatest discrepancies occur.…”

“…The atomic structures of small Cu clusters with 3-6 atoms were investigated using density functional theory and a random search algorithm by Cogollo-Olivo in 2015 [21]. Recently (2020), Ahmed reported a study in which the structural properties of Cu N clusters (N = 1-7) were determined [22]. Experimental studies have also been reported [23][24][25][26][27].…”