Cu cluster deposition on ZnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si10.gif" overflow="scroll"><mml:mfenced open="(" close=")"><mml:mrow><mml:mn>10</mml:mn><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo stretchy="true">¯</mml:mo></mml:mover><mml:mn>0</mml:mn></mml:mrow></mml:mfenced></mml:math>: Morphology and growth mode predicted from molecular dynamics simulations

Cheng, Yu; Liang, Tao; Nie, Xiaowa; Choudhary, Kamal; Phillpot, Simon R.; Asthagiri, Aravind; Sinnott, Susan B.

doi:10.1016/j.susc.2013.10.025

Cited by 17 publications

(5 citation statements)

References 45 publications

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“…In this work we discuss development of new chargeoptimized many-body (COMB) potentials, which have been successfully applied to a diverse range of material systems, including polymers [14] pure metals [15,16], and metal oxide systems [17][18][19][20]. The transferability of the COMB potential functions allows it to be applied to a wide variety of disparate systems, such as Si/HfO 2 [18], Cu/ZnO [20,21], and Cu/SiO 2 [22]. It is therefore a good choice to examine metal clusters on TiO 2, which are important heterogeneous catalysts [23][24][25][26].…”

Section: Journal Of Physics: Condensed Mattermentioning

confidence: 99%

A charge optimized many-body (comb) potential for titanium and titania

Cheng

Shan

Liang

et al. 2014

J. Phys.: Condens. Matter

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This work proposes an empirical, variable charge potential for Ti and TiO(2) systems based on the charge-optimized many-body (COMB) potential framework. The parameters of the potential function are fit to the structural and mechanical properties of the Ti hcp phase, the TiO(2) rutile phase, and the energetics of polymorphs of both Ti and TiO(2). The relative stabilities of TiO(2) rutile surfaces are predicted and compared to the results of density functional theory (DFT) and empirical potential calculations. The transferability of the developed potential is demonstrated by determining the adsorption energy of Cu clusters of various sizes on the rutile TiO(2)(1 1 0) surface using molecular dynamics simulations. The results indicate that the adsorption energy is dependent on the number of Cu-Cu bonds and Cu-O bonds formed at the Cu/TiO(2) interface. The adsorption energies of Cu clusters on the reduced and oxidized TiO(2)(1 1 0) surfaces are also investigated, and the COMB potential predicts enhanced bonding between Cu clusters and the oxidized surface, which is consistent with both experimental observations and the results of DFT calculations for other transition metals (Au and Ag) on this oxidized surface.

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Section: Journal Of Physics: Condensed Mattermentioning

confidence: 99%

A charge optimized many-body (comb) potential for titanium and titania

Cheng

Shan

Liang

et al. 2014

J. Phys.: Condens. Matter

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“…In this regard, researchers have focused a great deal of emphasis on bimetallic nanoclusters because of their excellent catalytic performance. Bimetallic nanocluster molecular dynamics research mainly addresses a number of different areas, including melting, , sintering, , diffusion, , deposition, , catalysis, , etc. By determining the diffusion energy barrier, Zhang et al investigated the diffusion path of Al atoms on Ni surfaces with different nanocluster configurations.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Simulations of Diffusion and Structural Transformation of Re on W Nanoclusters: Implications for Re–W Catalysts

Xi,

Dai,

Zhang

et al. 2024

ACS Appl. Nano Mater.

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Bimetallic nanoclusters have a wide range of uses, and Re−W has been shown to be a catalyst due to its good properties, so it is crucial to study Re−W nanoclusters at the microscopic scale in order to obtain better-performing Re−W nanoclusters. This research investigates the diffusion and structural modification of Re on the surfaces of W nanoclusters at high temperatures. The EAM potential function is employed in this work to explain the interaction between Re and W, and the LAMMPS (large-scale atom/polar massively parallel simulation) package is used for the simulation. We observed the diffusion phenomenon in our investigation by depositing Re atoms on the surface of the W nanoclusters. The findings demonstrate that there are differences in the exchange energy barriers between the Re and W atoms at various locations. At the intersection of the faces, the more (110) faces there are, the lower the exchange energy barrier between the Re and W atoms. During diffusion, the mechanisms of vacancy formation and migration were investigated. The results of the analysis demonstrate that the formation and migration of these vacancies are facilitated by the presence of Re atoms. Furthermore, we noticed that the lattice structure changed throughout the entire deposition process. This observation offers a theoretical direction for producing Re−W bimetallic nanoclusters with a little lattice distortion.

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“…The COMB3 Cu potential has undergone several param eter optim izations and extensions and arguably possesses the highest fidelity of all the COMB3 potentials to date. One such param eterization extension was used to simulate deposition of Cu clusters on ZnO surfaces [18] and subsequent film growth where Cu forms a 2D structure on ZnO(1 0 1 0).…”

Section: Introductionmentioning

confidence: 99%

Charge optimized many body (COMB) potentials for Pt and Au

Antony

Akhade

et al. 2017

J. Phys.: Condens. Matter

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Interatomic potentials for Pt and Au are developed within the third generation charge optimized many-body (COMB3) formalism. The potentials are capable of reproducing phase order, lattice constants, and elastic constants of Pt and Au systems as experimentally measured or calculated by density functional theory. We also fit defect formation energies, surface energies and stacking fault energies for Pt and Au metals. The resulting potentials are used to map a 2D contour of the gamma surface and simulate the tensile test of 16-grain polycrystalline Pt and Au structures at 300 K. The stress-strain behaviour is investigated and the primary slip systems {1 1 1}〈1 [Formula: see text] 0〉 are identified. In addition, we perform high temperature (1800 K for Au and 2300 K for Pt) molecular dynamics simulations of 30 nm Pt and Au truncated octahedron nanoparticles and examine morphological changes of each particle. We further calculate the activation energy barrier for surface diffusion during simulations of several nanoseconds and report energies of [Formula: see text] eV for Pt and [Formula: see text] eV for Au. This initial parameterization and application of the Pt and Au potentials demonstrates a starting point for the extension of these potentials to multicomponent systems within the COMB3 framework.

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Cu cluster deposition on ZnO101¯0: Morphology and growth mode predicted from molecular dynamics simulations

Cited by 17 publications

References 45 publications

A charge optimized many-body (comb) potential for titanium and titania

A charge optimized many-body (comb) potential for titanium and titania

Atomistic Simulations of Diffusion and Structural Transformation of Re on W Nanoclusters: Implications for Re–W Catalysts

Charge optimized many body (COMB) potentials for Pt and Au

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