2016
DOI: 10.1021/acs.jpclett.6b00895
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Step-Edge Directed Metal Oxidation

Abstract: Metal surface oxidation is governed by surface mass transport processes. Realistic surfaces have many defects such as step edges, which often dictate the oxide growth dynamics and result in novel oxide nanostructures. Here we present a comprehensive and systematic study of the oxidation of stepped (100), (110) and (111) Cu surfaces using a multiscale approach employing density functional theory (DFT) and reactive force field molecular dynamics (MD) simulations. We show that the early stages of oxidation of the… Show more

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Cited by 35 publications
(68 citation statements)
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“…Nucleation events generally led to a growth rate decrease in previously grown layers, indicating that Cu and O attachment to the nucleating new layer is preferred over attachment to previous layers. This is likely caused by the Ehrlich–Schwöbel effect, in which downward diffusion across a surface step is prohibited due to an extra energy barrier 42 44 . Concerted diffusion events generally showed sudden decreases in the growth rates of new layers and increases in those of previous layers.…”
Section: Resultsmentioning
confidence: 99%
“…Nucleation events generally led to a growth rate decrease in previously grown layers, indicating that Cu and O attachment to the nucleating new layer is preferred over attachment to previous layers. This is likely caused by the Ehrlich–Schwöbel effect, in which downward diffusion across a surface step is prohibited due to an extra energy barrier 42 44 . Concerted diffusion events generally showed sudden decreases in the growth rates of new layers and increases in those of previous layers.…”
Section: Resultsmentioning
confidence: 99%
“…III B) because the transition states have a lower number of bonds than the initial state. 68 In the cases of the (110) and (211) surfaces of Ir, Pt, and Au, the relativistic effects present in these heavy atoms are likely influencing 69,70 the bonding with sulfur. Further detailed studies are required to better understand the adoption of sulfur on the (110) and (211) surfaces of Ir, Pt, and Au.…”
Section: A Energetic and Geometric Properties Of Sulfur Adsorbed On mentioning
confidence: 99%
“…Due to the fact that the plasticizer is incorporated into the amorphous phase of the polymer matrix, the agent remains independently without attachment to the primary polymer chain . Both ionic conductivity and interfacial polarization of polymer with a high plasticizer content may take less time to complete polarization on the grounds of its larger amorphous domain and superior charge mobility . Note that with a dielectric loss at 1 kHz (Figure b, small box at top right), the loss tan δ increased along with the increasing plasticizer fraction—indicating that the loss of energy mostly depends on the defect sector of the blended polymer and ionic conduction at the low frequency range, i.e., DC breakdown strength.…”
mentioning
confidence: 99%