Melting Behavior of Aluminum Nanowires in Carbon Nanotubes

Fang, Ran-Ran; He, Yezeng; Zhang, K.; Li, H.

doi:10.1021/jp410805q

Cited by 35 publications

(31 citation statements)

References 45 publications

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“…715,721 It has been clearly demonstrated that these structural changes of confined species has a direct impact on the properties of the NP. The thermal stability of Al, 722 Au, [723][724][725] Au-Pt, 726 Cu, 727,728 Pd, 729 Pd-Pt, 730 Pd-Au-Pt, 731 PtCo, 732 PtCu, 733 or Pt 734 clusters located in the inner cavity of CNT or carbon nanospheres has been studied by MD calculations. In the case of gold, the melting phenomenon starts from the innermost layer, when the freezing one begins from the outermost layer for confined NP.…”

Section: Electronic or "Hard" Effectsmentioning

confidence: 99%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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Fermi level in vii) are shown in purple in ii)-vi) with an iso-value of ±0.003 a.u. Reprinted with permission from ref 57 . Copyright 2014 from the Royal Society of Chemistry; b) Molecular model of a corannulene-like element functionalized with three carboxylic groups from two different perspectives in the cpk representation (on the left). The final structure (190 elements in a cubic cell of 60 Å in size) obtained from random packing of the individual elements (on the right). Cyan: carbon, red: oxygen, white: hydrogen. Reprinted with permission from ref 59 Copyright 2017 from Elsevier; c) Side-views of Ru13 adsorbed on Gr-DV-2COOH site before (on left panel) and after a proton jump (right panel). C atoms are in black, O in red, H in with white and Ru in mocha. Reprinted with permission from ref 60 Copyright 2014 from Elsevier; and d) Spin-density projection in µB/a.u. 2 on the graphene plane around i) the hydrogen chemisorption defect (∆) and ii) the vacancy defect in the a sublattice. Carbon atoms corresponding to the a sublattice (o) and to the b sublattice (•) are distinguished. Simulated STM images of the defects are shown in iii) and iv), respectively. Reprinted with permission from ref 61 .

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Section: Electronic or "Hard" Effectsmentioning

confidence: 99%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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“…41 The C-C interaction is modeled by an adaptive intermolecular reactive empirical bond order (AIREBO) potential. 42,43 Due to the fact that metal and carbon can only form so bonds via charge transfer from the p electrons in the sp 2 hybridized carbon to the empty 4s states of metal, 44 the 12-6 Lennard-Jones (L-J) potential is utilized to describe the metal-substrate interactions with the following parameters: 3 C-Al ¼ 0.0309 eV, s C-Al ¼ 3.422Å, 45 3 C-Pb ¼ 0.01751 eV, and s C-Pb ¼ 3.288Å. [46][47][48][49] The perpendicular of the substrate is considered as the z-direction.…”

Section: Models and Methodsmentioning

confidence: 99%

Molecular dynamics study on the formation of self-organized core/shell structures in the Pb alloy at the nanoscale

Wang

Duan

et al. 2017

RSC Adv.

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Herein, we report a self-organized core/shell (CS) structure consisting of an Al core and a Pb shell in the liquid Pb alloys at a constant temperature. This is contrary to a believed opinion that the thermal gradient acts as the only driving force for the formation of this kind of structure. The results show that its forming ability greatly depends on the composition and temperature. Importantly, when the alloys are placed in the confined space, a structure of Al-Pb-Al sandwich construction and a completely different CS structure composed of a Pb core and an Al shell are obtained; this suggests a new strategy for controlling the phase-separated structures at the nanoscale. More interestingly, an abnormal phenomenon in the low Pb alloys with the amorphous thin Pb shell and the crystal Al core is observed after solidification, which does not occur in the high Pb alloys that just possess a secondary wrapped structure that never appears in the liquid state. The result of this study may help to shed light on understanding the formation of this core/shell structure and controlling it at an atomic view that have a potential application in the fabrication of these structural materials through nanotechnology.

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“…The C-C interaction is modeled by an adaptive intermolecular reactive empirical bond order (AIREBO) potential 37 . Because metal and carbon can only form soft bonds via charge transfer from the π electrons in the sp 2 hybridized carbon to the empty 4 s states of metal 38 , we utilized the 12-6 Lennard-Jones (L-J) potential with a well depth ε = 0.0309 eV and size parameter σ = 3.422 Å to describe the Al-C interactions 39 , and a well depth ε = 0.01751 eV and size parameter σ = 3.288 Å was determined by Lorentz-Berthelot combining rules 40 41 to calculate the Pb-C interactions 42 . With these parameters, we calculated the equilibrium contact angle as 83.43° for Al and 112.12° for Pb on the flat graphene at 1500 K, which accord well with the experimentally measured contact angle of Al (about 85°) 29 and Pb (about 110°) 43 .…”

Section: Methodsmentioning

confidence: 99%

Coalescence of Immiscible Liquid Metal Drop on Graphene

Tao

Wang

et al. 2016

Sci Rep

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Molecular dynamics simulations were performed to investigate the wetting and coalescence of liquid Al and Pb drops on four carbon-based substrates. We highlight the importance of the microstructure and surface topography of substrates in the coalescence process. Our results show that the effect of substrate on coalescence is achieved by changing the wettability of the Pb metal. Additionally, we determine the critical distance between nonadjacent Al and Pb films required for coalescence. These findings improve our understanding of the coalescence of immiscible liquid metals at the atomistic level.

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Melting Behavior of Aluminum Nanowires in Carbon Nanotubes

Cited by 35 publications

References 45 publications

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

Molecular dynamics study on the formation of self-organized core/shell structures in the Pb alloy at the nanoscale

Coalescence of Immiscible Liquid Metal Drop on Graphene

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