The surface energy of metals

Vitos, Levente; Ruban, Andrei V.; Skriver, Hans Lomholt; Kollár, János

doi:10.1016/s0039-6028(98)00363-x

Cited by 2,421 publications

(1,676 citation statements)

References 51 publications

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“…10 We report in Table 4 the calculated low-indexed surface energies for pure bcc Mo and fcc Pt using the developed MEAM potentials. These results show a good agreement in surface energies among the MEAM 5 potentials, results from another first-principles study 28 and experimental results. 29,30 Moreover, the closed-packed surfaces, (110) in a bcc structure and (111) in an fcc structure, are correctly predicted to have the lowest surface energies using our MEAM potentials.…”

Section: Modeling Atomic Interactions In Pt-mo Alloy Systemssupporting

confidence: 80%

Surface Structures of Cubo-Octahedral Pt−Mo Catalyst Nanoparticles from Monte Carlo Simulations

et al. 2005

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-The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 at. %. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5 to 14 at. % higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertices of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.

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Section: Modeling Atomic Interactions In Pt-mo Alloy Systemssupporting

confidence: 80%

Surface Structures of Cubo-Octahedral Pt−Mo Catalyst Nanoparticles from Monte Carlo Simulations

et al. 2005

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“…Zn is actually the smallest of the atoms in Al-Pd-Zn, so size is not responsible. Elemental Zn has the lowest surface energy, but it is only slightly lower than Al (0.99 J/m 2 for the close-packed surface of Zn versus 1.2 J/m 2 for Al and 1.9 J/m 2 for Pd) [18]. It is reasonable that weak bonding for Zn within Al-Pd-Zn also promotes the segregation of Zn in this system.…”

Section: Philosophical Magazine 2881mentioning

confidence: 85%

Weak bonding of Zn in an Al-based approximant based on surface measurements

Yuen

Ünal

Jing

et al. 2010

Philosophical Magazine

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We have studied two surfaces of a new Al-Pd-Zn approximant using mass spectrometry, X-ray photoemission spectroscopy (XPS) and scanning tunneling microscopy (STM). Zn is bonded weakly in this approximant, perhaps as weakly as in elemental Zn. This is based upon three observations: (1) the low vapor pressure of Zn above the approximant (detectable in the gas phase at 600 K), (2) preferential sputtering of Zn (contrary to the usual preferential sputtering of Al in Al-rich quasicrystals), and (3) preferential surface segregation of Zn. We further show that preferential segregation -and perhaps incipient evaporation -causes the surface to roughen, preventing it from forming a terrace-step morphology. Finally, our data show that at low O2 pressures, Al oxidizes. In air, Zn oxidizes as well. All results and conclusions are similar for the two-fold and pseudo-10-fold surfaces. RightsThis article is (co-)authored by an employee of the United States Government and is not subject to copyright in the United States (17 U.S.C. §105). Full terms and conditions of use: http://www.informaworld.com/terms-and-conditions-of-access.pdf This article may be used for research, teaching and private study purposes. Any substantial or systematic reproduction, re-distribution, re-selling, loan or sub-licensing, systematic supply or distribution in any form to anyone is expressly forbidden.The publisher does not give any warranty express or implied or make any representation that the contents will be complete or accurate or up to date. The accuracy of any instructions, formulae and drug doses should be independently verified with primary sources. The publisher shall not be liable for any loss, actions, claims, proceedings, demand or costs or damages whatsoever or howsoever caused arising directly or indirectly in connection with or arising out of the use of this material. We have studied two surfaces of a new Al-Pd-Zn approximant using mass spectrometry, X-ray photoemission spectroscopy (XPS) and scanning tunneling microscopy (STM). Zn is bonded weakly in this approximant, perhaps as weakly as in elemental Zn. This is based upon three observations: (1) the low vapor pressure of Zn above the approximant (detectable in the gas phase at 600 K), (2) preferential sputtering of Zn (contrary to the usual preferential sputtering of Al in Al-rich quasicrystals), and (3) preferential surface segregation of Zn. We further show that preferential segregation -and perhaps incipient evaporation -causes the surface to roughen, preventing it from forming a terrace-step morphology. Finally, our data show that at low O 2 pressures, Al oxidizes. In air, Zn oxidizes as well. All results and conclusions are similar for the two-fold and pseudo-10-fold surfaces. Philosophical MagazineVol. 91, Nos. 19-21, 1-21 July 2011, 2879-

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“…The analysis applied to 2D-islands, which presumably reached equilibrium structures by annealing at 600 K for 1 min (see Fig. 2c), resulted in W adh = 4.0 ± 0.5 J/m 2 by using the theoretical value of 2.3 J/m 2 for γ Pt(111) [23]. The surface structure of Pt particles was further examined by TPD of CO as a probe molecule.…”

Section: Resultsmentioning

confidence: 99%

Morphology and CO adsorption on platinum supported on thin Fe₃O₄(111) films

Qin¹,

Lewandowski²,

Sun³

et al. 2009

J. Phys.: Condens. Matter

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Nucleation, growth and thermal stability of Pt particles supported on well-ordered Fe 3 O 4 (111) thin films grown on Pt(111) were studied by scanning tunneling microscopy (STM) and temperature programmed desorption (TPD) of CO. STM studies showed that Pt grows through the formation of single layer islands that coalesce at high coverage. Vacuum annealing at 600 K caused Pt sintering and the formation of extended two-dimensional (2D) islands of one and two layers in thickness at sub-monolayer coverage. Well-faceted, three-dimensional (3D) Pt nanoparticles formed by annealing to temperatures above 800 K were encapsulated by a FeO (111) monolayer. These results were rationalized in terms of the high adhesion energy for Pt on iron oxide surfaces. CO TPD studies showed that 2D-structures, formed at 600 K, exhibit much lower CO adsorption capacity as compared to the Pt(111) single crystal surface. The effect has been tentatively assigned to lattice expansion in the Pt 2D-islands leading to weakening of the Pt-CO bond due to reduction of the Pt-> CO π * back donation.

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The surface energy of metals

Cited by 2,421 publications

References 51 publications

Surface Structures of Cubo-Octahedral Pt−Mo Catalyst Nanoparticles from Monte Carlo Simulations

Surface Structures of Cubo-Octahedral Pt−Mo Catalyst Nanoparticles from Monte Carlo Simulations

Weak bonding of Zn in an Al-based approximant based on surface measurements

Morphology and CO adsorption on platinum supported on thin Fe₃O₄(111) films

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The surface energy of metals

Cited by 2,421 publications

References 51 publications

Surface Structures of Cubo-Octahedral Pt−Mo Catalyst Nanoparticles from Monte Carlo Simulations

Surface Structures of Cubo-Octahedral Pt−Mo Catalyst Nanoparticles from Monte Carlo Simulations

Weak bonding of Zn in an Al-based approximant based on surface measurements

Morphology and CO adsorption on platinum supported on thin Fe3O4(111) films

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Morphology and CO adsorption on platinum supported on thin Fe₃O₄(111) films