Charging Effects on the Adsorption and Diffusion of Au Adatoms on MgO(100)

Park, Jong Hwan; Yang, Jeong Woo; Byun, Min Gyo; Hwang, Nong M.; Park, Jin-Woo; Yu, Byung Deok

doi:10.7566/jpsj.90.034602

Cited by 4 publications

(2 citation statements)

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“…In addition, the strength of the M–C bond can be analyzed by calculating the pCOHP. , Figure a,b shows the calculated −pCOHP of the M–C bond in the 1 × 1 and 2 × 1 models of M/C(111), respectively; here, the positive (negative) values of −pCOHP denote bonding (antibonding). Electron occupation increases from left to right in each row of the periodic table.…”

Section: Resultsmentioning

confidence: 99%

Importance of Interfacial Structures in the Catalytic Effect of Transition Metals on Diamond Growth

et al. 2021

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Here, using ab initio calculations, we investigated the interaction between transition metals (M) and diamond C(111) surfaces. As a physical parameter describing the catalytic effect of a transition metal on diamond growth, we considered interfacial energy difference, ΔE int , between 1 × 1 and 2 × 1 models of M/C(111). The results showed that the transition-metal elements in the middle of the periodic table (groups 4−10) favor a 1 × 1 M/C(111) structure with diamond bulk-like interfaces, while the elements at the sides of the periodic table (groups 3, 11, and 12) favor a 2 × 1 M/C(111) structure with the 2 × 1 Pandey chain structure of C(111) underneath M. In addition, calculations of MC carbide formation for early transition metals (groups 3−6) showed that they have a tendency to form MC rather than M/C(111), which explains their low efficiency as catalysts for diamond growth. Further analysis suggests that ΔE int could serve as another parameter (catalytic descriptor) for describing catalytic diamond growth in addition to the conventional parameter of the melting temperature of M.

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Section: Resultsmentioning

confidence: 99%

Importance of Interfacial Structures in the Catalytic Effect of Transition Metals on Diamond Growth

et al. 2021

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“…20 Density-functional theory (DFT) calculations have shown that surface chemical reactions can be controlled by defects located at the oxide-metal interface. 40 Unlike the case of unsupported MgO surfaces, 19,27,[41][42][43][44][45][46] an MgO/Ag thin-film favors the formation of surface charged defects thanks to the charge transfer processes between MgO and the Ag support. 17,19,27 Accordingly, the experimentally measured shift of the work function may be substantially affected by the position, charge state and density of defects in the MgO thin-film, thereby leading to strong local potential shifts associated with electron acceptor and donor centers.…”

Section: Introductionmentioning

confidence: 99%