Structure and magnetic properties of icosahedral PdxAg13−x (x = 0–13) clusters

Bai, Fan; Ge, Guixian; Jiang, Chenghua; Wang, Guanghou; Wan, Jing

doi:10.1038/s41598-017-10184-6

Cited by 6 publications

(4 citation statements)

References 17 publications

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“…also revealed that the base oil was sufficient for the friction reduction performance of a‐C‐coated surface. However, commercially available oils are commonly designed for the ferrous surface rather than the a‐C surface, and most previous efforts mainly focused on the anti‐friction improvement of inorganic and organic additives incorporated into fluid lubricants. The interaction between the a‐C and base oil at the sliding interface and its dependence on base oil variety are still not well understood, and the underlying friction mechanism in synergism is also not clear due to the complexity of structural evolution of friction interface in experiment.…”

Section: Introductionmentioning

confidence: 99%

Tribo‐Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface

Wang

Lee

2018

Advcd Theory and Sims

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Amorphous carbon (a-C) combined with a fluid lubricant is capable of providing an ultra-low friction state and thus achieving long lifetime and reliable operation. However, the understanding of the atomistic process occurring at the sliding friction interfaces, especially the interfacial structure transformation and lubricant dissociation at different contact states, is still not well understood. Here, using reactive molecular dynamics simulation, the friction behavior of a self-mated a-C system composited with different alpha olefins (AOs) as lubricants is comparatively investigated, and the results present that due to the co-existence of tribo-induced thermal and shearing effects, AOs exhibit different physicochemical behaviors at the a-C-a-C interface compared to that at the a-C surface. Although introducing AOs into a self-mated a-C system reduces the friction coefficient, its efficiency strongly relies on the AO variety and contact pressure. The pressure-driven dissociation of AOs passivates the friction interface, resulting in the evolution of the primary friction mechanism from hydrodynamic lubrication to interfacial passivation that is not accessible by experimental characterization. The corresponding scission sites of different AOs are demonstrated, which enriches the fundamental understanding on sliding friction behavior and offers a comprehensive design criterion for lubricants (viscosity, chain length, and bond saturated states) and a-C to achieve nearly frictionless sliding interface.

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Section: Introductionmentioning

confidence: 99%

Tribo‐Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface

Wang

Lee

2018

Advcd Theory and Sims

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“…[107,108] It is well known that titanium hydroxide and/or titania show good photocatalytic activities. [109,110] The surfaces of M n+1 X n layers bond O and OH groups, thus MXenes may also possess good photocatalytic activity. [111] It has been reported that organic particles can be dissociated by MXene under specific light conditions, and Ti 2 C can separate oxygen into individual O atoms, which confirms the photocatalytic activity of MXenes.…”

Section: Wwwadvmatinterfacesdementioning

confidence: 99%

MXene‐Based Composites: Synthesis and Applications in Rechargeable Batteries and Supercapacitors

Yang

Bao

Jaumaux

et al. 2019

Adv Materials Inter

244

142

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The family of 2D transition metal carbides, nitrides, and carbonitrides (collectively called MXenes) is rapidly studied since the initial synthesis of Ti3C2Tx (MXene). The surface of MXenes etched by hydrofluoric acid has hydrophilic groups (F, OH, and O), which leads the surface to be negatively charged. Consequently, the negatively charged surface can facilitate the compounding of MXenes with other positively charged materials and prevent MXenes from aggregating with some negatively charged substances, thus promoting the formation of a stable dispersion. The MXene‐based composites have better electrochemical performance than both precursors due to synergistic effects. This review elaborates and discusses the development of MXene‐based composites. It is aimed to summarize the various methods of fabricating MXene‐based composites. The applications of MXene‐based composites in batteries and supercapacitors are presented along with analysis of their excellent electrochemical performances. Finally, the authors propose the approach for further enhancing the electrochemical performances of MXene‐based composite electrode materials.

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“…In addition, some bimetallic clusters or their ionic states, such as MAl4 − (M = Li, Na, Cu) and XAl3 -(X = Si, Ge, Sn, Pb) exhibit the aromatic property [18,19] and this extends the concept of aromaticity to metal clusters. The magnetism and stability of metal clusters can be tuned by doping transition metal elements, which are characterized by a partially filled d shell [20][21][22][23][24]. It is thus expected that transition metal doping into aluminum clusters will yield clusters possessing the novel physico-chemical properties.…”

Section: Introductionmentioning

confidence: 99%

Geometries, Electronic Structures, and Energetic Parameters of the first-row transition metal doped aluminum clusters Al16M

Kien

Cuong²,

Tam

2023

MaP

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A theoretical study of geometry, stability, electronic structure, and magnetic property of neutral Al16M clusters with M being a first-row 3d transition metal atom, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, are investigated in this theoretical study using quantum chemical approaches. The neutral Al16M clusters favor three kind of structures based on pure Al17 framework, including two exohedral doped isomers and one endohedral doped structure. There is a competition between the endoheral and the exohedral structures of Al16M with M being Ni, Cu, and Zn. The thermodynamic stability of encapsulated structure Al16Ni is confirm by the calculated average binding energy and embedded energy values. DFT calculation, however, indicate that the transition metal doping reduces the ionization potential of the pure aluminum clusters. Based on NBO calculations, a comprehensive picture of magnetic behavior is shown for Al16M clusters. Remarkably, the magnetism of the encapsualated Ni dopant is quenched in Al16 cage. Moreover, NBO calculations found that the 50-electron shells are completely preserved in both clusters Al16Sc and Al16Ti and the remaining unpaired electron(s) localize(s) mainly on 3d atomic orbitals of the transition metal dopant.

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Structure and magnetic properties of icosahedral PdxAg13−x (x = 0–13) clusters

Cited by 6 publications

References 17 publications

Tribo‐Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface

Tribo‐Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface

MXene‐Based Composites: Synthesis and Applications in Rechargeable Batteries and Supercapacitors

Geometries, Electronic Structures, and Energetic Parameters of the first-row transition metal doped aluminum clusters Al16M

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