Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach

Luna-Valenzuela, Analila; Cabellos, José Luis; Posada-Amarillas, Álvaro

doi:10.1007/s00214-021-02771-8

Cited by 5 publications

(5 citation statements)

References 48 publications

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“…To further study the thermal stability of the iso1 structure in Figure 1 a, we carry out the ab initio molecular dynamics (AIMD) simulations in the VASP software package [ 41 ]. In the modeling process, a 20 × 20 × 20 Å box for the initial structure is built to avoid interaction between the individual clusters.…”

Section: Resultsmentioning

confidence: 99%

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

Meng

Liu

2023

Molecules

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Recently, we revealed the electronic nature of the tubular Au26 based on spherical aromaticity. The peculiar structure of the Au26 could be an ideal catalyst model for studying the adsorptions of the Au nanotubes. However, through Google Scholar, we found that no one has reported connections between the structure and reactivity properties of Au26. Here, three kinds of molecules are selected to study the fundamental adsorption behaviors that occur on the surface of Au26. When one CO molecule is adsorbed on the Au26, the σ-hole adsorption structure is quickly identified as belonging to a ground state energy, and it still maintains integrity at a temperature of 500 K, where σ donations and π-back donations take place; however, two CO molecules make the structure of Au26 appear with distortions or collapse. When one H2 is adsorbed on the Au26, the H–H bond length is slightly elongated due to charge transfers to the anti-bonding σ* orbital of H2. The Au26-H2 can maintain integrity within 100 fs at 300 K and the H2 molecule starts moving away from the Au26 after 200 fs. Moreover, the Au26 can act as a Lewis base to stabilize the electron-deficient BH3 molecule, and frontier molecular orbitals overlap between the Au26 and BH3.

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Section: Resultsmentioning

confidence: 99%

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

Meng

Liu

2023

Molecules

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“…Early studies of the dynamics and thermodynamics of nanoalloys [5][6][7][8][9]11,[15][16][17][18][19][20][21] evolved into an area of intense ongoing research activity (see, e. g., Refs. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] and the citations therein). Dynamical properties of 13-atom Ni/Al clusters have been explored and characterized using global descriptors such as caloric curve, RMS bond length fluctuation in the entire system, and specific heat.…”

Section: Results and Analysesmentioning

confidence: 99%

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

Aleinikava

Jellinek

2023

ChemPhysChem

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A novel analysis of the dynamical behavior of nanoalloy systems, as represented by model Ni/Al 13‐atom clusters, over a broad range of energies that cover the stage‐wise transition of the systems from their solidlike to liquidlike state is presented. Conceptually, the analysis is rooted in partitioning the systems into judiciously chosen subsystems and characterizing the latter in terms of subsystem‐specific dynamical descriptors that include dynamical degrees of freedom, root‐mean‐square bond‐length fluctuation, and element‐specific subsystem temperature. The analysis reveals a host of new intriguing peculiarities in the dynamical behavior of the Ni/Al 13‐mers, among which are what we call the chameleon effect and the difference in the temperatures of the Ni and Al subsystems at high energies, a difference that strongly depends on the cluster composition and also changes with energy. These do not have an analog in pure Ni13 and Al13 and are explained in terms of the coupled effects of the difference between the masses of the Ni and Al atoms (the mass effect) and of the difference in the anharmonicity of the overall interaction potential as experienced by the Ni and Al subsystems of the clusters (the potential effect).

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“…The thermal stabilities of the selected adsorption structures are were carried out using the ab initio molecular dynamics (AIMD) simulations. [56][57][58][59] The simulations lasted for 10 ps with a time step of 2.0 fs at initial temperatures of 300 K and 500 K, respectively. Snapshots were extracted every 20 fs for demonstration and the snapshots after a 10 ps AIMD simulation are plotted.…”

Section: Adsorption Characters Of Pyramidal Superatomic Moleculesmentioning

confidence: 99%

Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au₂₀ cluster

Liu

Zhang

et al. 2022

Phys. Chem. Chem. Phys.

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Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach

Cited by 5 publications

References 48 publications

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au₂₀ cluster

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Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach

Cited by 5 publications

References 48 publications

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au20 cluster

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Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au₂₀ cluster