Electronic structure of small copper oxide clusters: FromCu2O toCu2

Abstract

We study the electronic structure of copper oxide clusters, Cu 2 O x ͑xϭ1-4͒, using anion photoelectron spectroscopy and density-functional calculations. The experiment is used to successfully guide a computational search for the cluster geometries. The predicted electron affinities at the obtained cluster structures reproduce exactly the trend observed experimentally. The definitive determination of the cluster structures enables a detailed analysis of the chemical bonding and electronic structure involving Cu atoms in different oxidation states exhibited by these clusters.

Chemical properties of mass-selected coinage metal cluster anions: towards obtaining molecular-level understanding of nanocatalysis

“…It is important to mention that the features at the lowest binding energy range for metal clusters bound to O 2 contain significantly high contributions from the antibonding 2 * orbitals of O 2 , and therefore photoelectron detachments from these states should change the O O bond length, yielding the vibrational progression of the O O bond. It should be pointed out that our UPS spectra of CuO 2 − and Cu 2 O 2 − are consistent with previous ones from Wang et al, demonstrating the high reliability of our UPS spectra [86,87].…”

“…It is well known that Cu bulk crystals easily react with oxygen forming Cu oxide. Cu monomer and Cu dimer anions can also efficiently dissociate O 2 , suggesting that O 2 should dissociatively chemisorb on Cu cluster anions, regardless of the cluster size [86][87][88]. However, there were some indications that Cu cluster anions consisting of 5-10 atoms can interact less strongly than smaller Cu cluster anions.…”

A DFT study of copper-oxide clusters embedded in dry and water-immersed siliceous mordenite

“…Here X refers to the chemical element, and superindex ''j'' distinguish the atoms located at the equivalent site with subindex ''i'' (according to the cif file in IZA-Database [27]). To investigate the interaction of copper-oxide clusters with this zeolite, the Cu 2 O x (x ¼ 1 À 4) ground state cluster configurations obtained by Wang et al [28] were considered ( Fig. 1(c)), as well as those positive and negative ions of Cu 2 O obtained by Dai et al [29].…”

Density Functional Calculation of the Structure and Electronic Properties of Cu n O n (n=1-4) Clusters

“…The spin states of optimized structures are singlet, doublet, and doublet for the neutral, cation and anion clusters, respectively. Wang et al [24] and Dai et al [25] …”

“…Vibrational frequencies have been calculated [20] for CuO 3 [23] were determined using plane-wave density functional theory. In addition, Cu 2 O x (x=1-4) have been studied using anion photoelectron spectroscopy and density functional calculations [24,25]. In this paper, we investigate the electronic and geometric structures of neutral and charged copper oxide clusters ((CuO) n n=1-4).…”