Structure and electronic properties of quinizarin chemisorbed on alumina

“…28,29 We consider (0001) surface of a-alumina as the filler surface, which is the most stable one when terminated with Al. [30][31][32] As depicted in Fig. 2, a thin a-alumina slab of 120 atoms with (0001) surface is placed in the rectangular parallelepiped of L x ; L y ; L z ð Þ¼ ð14:0Å; 8:2Å; 7:0ÅÞ; the vacuum layer with z-depth 20 Å is added on the (0001) surface.…”

Section: Modeling Of System and Preparation Of Inter-atomic Potenmentioning

confidence: 99%

Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study

Tanaka

Ogata

Kobayashi

et al. 2013

Journal of Applied Physics

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Developing a composite material of polymers and micrometer-sized fillers with higher heat conductance is crucial to realize modular packaging of electronic components at higher densities. Enhancement mechanisms of the heat conductance of the polymer-filler interfaces by adding the surface-coupling agent in such a polymer composite material are investigated through the non-equilibrium molecular dynamics (MD) simulation. A simulation system is composed of α-alumina as the filler, bisphenol-A epoxy molecules as the polymers, and model molecules for the surface-coupling agent. The inter-atomic potential between the α-alumina and surface-coupling molecule, which is essential in the present MD simulation, is constructed to reproduce the calculated energies with the electronic density-functional theory. Through the non-equilibrium MD simulation runs, we find that the thermal resistance at the interface decreases significantly by increasing either number or lengths of the surface-coupling molecules and that the effective thermal conductivity of the system approaches to the theoretical value corresponding to zero thermal-resistance at the interface. Detailed analyses about the atomic configurations and local temperatures around the interface are performed to identify heat-transfer routes through the interface.

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“…Previous calculations performed for dye molecules adsorbed on g-alumina have shown that the (110) surface may be adequately modelled by small clusters containing 1-3 Al atoms [28][29][30]. The following requirements regarding the minimum cluster size for a specific adsorption site is that all the nearest neighbors of aluminum ions should be included in the ϩ cluster model used for the (110) surface of g-alumina (H s refers to the atoms used for the saturation of dangling bonds and H n those used for the methoxyl ion/cluster charge neutralization).…”

Section: Determination Of the Cluster Model Of The G -Aluminamentioning

confidence: 99%

Theoretical investigation of the adsorption of methanol on the (110) surface of γ -alumina

Vito

Gilardoni

Kiwi‐Minsker

et al. 1999

Journal of Molecular Structure: THEOCHEM

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The adsorption of methanol on the (110) surface of g -alumina was investigated using both ab initio and density functional theory quantum chemical methods. A [Al 3 O 9 H 10 ] ϩ cluster model comprising one tetrahedral and two octahedral aluminum cations were used to describe the surface and the mechanism of adsorption of methanol. This has allowed us to rationalize the stable structures of adsorbate and the mode of bonding. The IR frequency shifts between the gas phase and the adsorbed species were also calculated and they exhibit good agreement with experiment. ᭧

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Structure and electronic properties of quinizarin chemisorbed on alumina

Abstract: A comparative theoretical study of atomic hydrogen adsorption on the (110) faces of Al, Cu, Ni, and NiAl

Cited by 21 publications

References 70 publications

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study

Theoretical investigation of the adsorption of methanol on the (110) surface of γ -alumina

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