A DFT study of electronic, vibrational and optical properties of gold clusters

Iqbal, Tahir; Azam, Amna; Majid, Abdul; Zafar, M.; Shafiq, Muhammad; Ullah, Sami; Hussien, Mohamed

doi:10.1007/s11082-021-03446-1

Cited by 7 publications

(3 citation statements)

References 47 publications

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“…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]…”

Section: Introductionmentioning

confidence: 99%

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

Sun

et al. 2023

Preprint

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The reaction mechanisms of hydrogen and ethyl acetate formation from ethanol dehydrogenation in the presence of a single Cu atom, Cu2, and Cu13 were studied using density functional theory (DFT) calculations. The rate-limiting step was found to be dependent on the Cu cluster size. The acetaldehyde prefers desorbing from Cu clusters due to its low adsorption energy on Cu, rather than dehydrogenating to acetyl. The vibrational frequencies of the system and temperature also affect the reaction mechanism. The HOMO-LUMO gap of the Cu13 cluster rarely altered by adsorption species while that of a single Cu and Cu2 changed substantially when reactive species adsorbed on a single Cu atom or Cu2 cluster. This work also illustrates that the reaction mechanisms are sensitive to the size of Cu clusters.

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Section: Introductionmentioning

confidence: 99%

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

Sun

et al. 2023

Preprint

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“…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]…”

Section: Introductionmentioning

confidence: 99%

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

Love-Nkansah

Jayamaha

Wang

2023

Preprint

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To understand the interaction between the Cu clusters and the ZnO substrate, we performed density functional theory (DFT) calculations on the adsorptions of small copper clusters on the ZnO(100) surface. The PBE functional was used in the DFT calculations with a plane wave basis set. The structural changes of the Cu clusters upon adsorption on the ZnO surface were provided. Although a few different adsorption sites are available, a single Cu atom was found to be adsorbed on three positions on a ZnO(100) surface. The adsorption strength of a Cu dimer is increased with respect to the adsorption of a single Cu atom. In the adsorptions of tetramers, and pentamers, three-dimensional configurations of Cu clusters are more favorable than the planer.

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“…When bulk materials and thin films degrade to nanoisland structures, periodic boundary conditions are absent, and more atoms are exposed on the surface, leading to the emergence of interesting phase transition behaviors, such as multiple critical points and multiple phases [1][2][3][4][5][6][7]. Many modern technologies utilize these complex phase transition behaviors, such as magnetic storage and high-temperature superconducting materials.…”

Section: Introductionmentioning

confidence: 99%

Reentrant phenomenon in the decorated ising model

Chen,

Wu,

et al. 2023

Phys. Scr.

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Based on the transverse-field Ising model, this paper utilizes the theory of correlated effective fields to explore the ferromagnetic phase transition properties of nanoislands with decorated lattice. The findings suggest that the unique phase transition properties of the system are predominantly determined by the surface atoms, while the transverse field and decorating exchange interaction impact the specific details of the phase transition properties. Additionally, the magnetization of each lattice follows a quantitative relationship, in which the magnetization of the decorated lattice is weaker and that of the central lattice is stronger.

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A DFT study of electronic, vibrational and optical properties of gold clusters

Cited by 7 publications

References 47 publications

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

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

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

Reentrant phenomenon in the decorated ising model

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