Comparative density functional theory studies of Cu clusters

Abstract

The structural and electronic properties of small Cu clusters were studied using density functional theory (DFT) calculations. The Cu clusters consist of up to fifty-five atoms with linear, planar, and three-dimensional structures. Five functionals, the Perdew-Wang 91 form of the generalized gradient approximation (PW91), Perdew-Burk-Ernzerhof functional (PBE), and three Minnesota functionals (M05, M06, and M06-L) were used. The dispersion correction in the format of DFT-D3 was also taken into account to the results of the PBE. The binding energy, average bond length, magnetic moment, and the HOMO-LUMO gap of each cluster were obtained and compared. DFT results for PBE and PW91 are very similar and agree with experimental data well. DFT-D3 corrections have no effect on the stable sequence. The copper clusters are more stable in the planar structure for clusters with n≤6, which agrees with other theoretical studies. In the case of bigger clusters, different DFT methods predicted different most stable structures. As cluster size increases, there was a monotonic decrease in magnetic moment for the odd number of clusters. As the linear cluster size increases, the bond distances between the atoms begin to alternate.

DFT Studies of Pt8V4Fe14 Nanoparticles and the O2 Adsorption

“…2 Various bimetallic, trimetallic, and conducting polymers have been tested in order to develop more active, robust, and low-cost catalysts to replace Pt in the cathode for the oxygen reduction reaction (ORR). Many nanoparticles, such as Pt, [25][26][27][28][29][30][31][32][33][34][35] Au, [36][37][38][39] Pd, 40,41 Cu, [42][43][44][45][46][47][48][49][50][51][52][53][54] Ag, [55][56][57] Ir, [58][59][60] Ru, 61 and alloys [62][63][64][65][66][67][68][69][70][71][72][73]…”

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

“…The theoretical works relevant to dimerization of ethanol to ethyl acetate on pure Cu surfaces and alloys were also reported recently. [18][19][20][21][22][23] Due to the potential applications of ethanol fuel cells, many catalytic studies of ethanol oxidation were also been conducted recently on Ir [24][25][26][27][28][29] as well as other catalysts The study of nanosized metal clusters, such as Pt, [59][60][61][62][63][64][65][66][67] Au, [68][69][70][71] Pd, [72][73][74][75][76][77][78][79] Cu, [80][81][82][83][84] Ir, [85][86][87] and the alloys, [88][89][90][91][92][93][94]…”

Substrate effect on the structure and properties of Cu clusters supported on ZnO

“…Many catalytic active nanoparticles of transition metals, such as Pt, 1,2 Pd, [3][4][5] Rh, 6,7 Au, [8][9][10][11] Ir, [12][13][14] and Cun [15][16][17][18][19][20][21][22] have been studied extensively for catalysis as well as other applications. For instance, Ir was studied due to their high activities in ethanol oxidation reaction [23][24][25][26][27][28][29][30][31][32] and Ni for steam reforming of alkanes, [33][34][35][36] Compared to other transition metals, the abundant and cheap Cu has been used as catalysts for ethanol conversation [37][38][39][40][41][42][43][44][45][46][47] and other applications, [48]…”