Surface atomic structures, surface energies, and equilibrium crystal shape of molybdenum

G., J.; Chan, Che Ting; Jian, Wu; Leung, T. C.

doi:10.1103/physrevb.57.1875

Cited by 92 publications

(73 citation statements)

References 37 publications

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“…The surface energy calculated in this work within GGA is 2.38 eV/atom and coincides with the value reported in Ref. 22 for the LDA calculations. The calculated work function is 4.25 eV for the relaxed 1ϫ1 surface unit cell and 4.35 eV for the 2ϫ2ϫ(7ϩ8) supercell.…”

Section: A Clean Mo"112… Surfacesupporting

confidence: 90%

“…Relaxation of deeper layers is relatively small. However, the multilayer relaxation pattern obtained by us as a function of increasing depth from the surface of the form ϪϪϩϪ disagrees with a ϪϩϪϩ sequence that was determined in another DFT calculation 22 and experiment. 23 Here the minus and plus signs denote contraction and expansion, respectively.…”

Section: A Clean Mo"112… Surfacecontrasting

confidence: 85%

“…Figure 1 illustrates the atomic structure of the ͑112͒ surface of a bcc crystal. Clean Mo͑112͒ has recently been studied both theoretically 22 and experimentally. 23 The calculations reported here for a 1ϫ1 surface unit cell, while in general agreement with these earlier results, show, however, some differences.…”

Section: A Clean Mo"112… Surfacementioning

confidence: 99%

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First-principles calculation of Li adatom structures on the Mo(112) surface

Kiejna

Nieminen

2002

Phys. Rev. B

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The formation and structure of the ordered phases of Li atoms adsorbed on the Mo͑112͒ surface are investigated by performing first-principles density-functional calculations. Large inward relaxation for the first atomic interlayer distance of the clean Mo͑112͒ surface is found. The vertical relaxations of the substrate are only little influenced by the adsorbed Li atoms. The magnitude of lateral shifts of atoms along the atomic rows is found to be small and in line with measured values. The energetics of chain structures of Li adatoms for coverages 0.125р⌰р1 monolayer is determined and the p(4ϫ1) and p(2ϫ1) adatom structures are found to be the most favored ones in agreement with experiment. The binding energy of Li atoms decreases with increasing coverage. The calculated work function changes with Li adatom coverage are in good agreement with experiment. The energy barriers for adatom diffusion are determined and the energetics of lateral interactions between adatoms is discussed.

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Section: A Clean Mo"112… Surfacesupporting

confidence: 90%

Section: A Clean Mo"112… Surfacecontrasting

confidence: 85%

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First-principles calculation of Li adatom structures on the Mo(112) surface

Kiejna

Nieminen

2002

Phys. Rev. B

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“…13,14 A first-principle calculation within the local-density functional formalism has been used recently to study the equilibrium crystal shape of molybdenum. 15 Beside the above mentioned ͑100͒, ͑110͒, and ͑111͒ orientations, the ͑112͒ single crystal surface is also remarkably stable and, therefore, found in the Wulff plot. A dynamical low-energy electrondiffraction ͑LEED͒ study of the Mo͑112͒ surface revealed that the trough-and-row geometry with the lateral periodicity expected from the bulk material is conserved at the surface.…”

Section: Introductionmentioning

confidence: 91%

Oxygen-inducedp(2×3)reconstruction on Mo(112) studied by LEED and STM

et al. 2002

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The open trough-and-row Mo͑112͒ surface serves as substrate for the epitaxial growth of MoO 2 . In the early stage of oxygen exposure, oxygen chemisorption induces a p(2ϫ3) surface reconstruction of the missing row type on Mo͑112͒. The surface structure of this reconstructed surface has been studied in detail by low-energy electron diffraction and scanning tunneling microscope. The experimental findings can be explained based on the effective medium theory for oxygen adsorption on transition-metal surfaces, providing a structure model for the oxygen-modified Mo͑112͒ surface. The structure model allows the discussion of the oxygenchemisorbed surface phase as a possible precursor state for the epitaxial MoO 2 growth on Mo͑112͒.

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“…The percentage change of the interlayer spacings decreases in the correct order ͉⌬d 12 ͑211͉͒ Ͼ ͉⌬d 12 ͑100͉͒ Ͼ ͉⌬d 12 ͑110͉͒ which is found generally for bcc transition metals and is related to surface roughness. 114 The effect of relaxation is smallest for the most close-packed ͑110͒ surface. This is in agreement with both experimental and theoretical studies which show that the environment of this surface does not differ significantly, both electronically and structurally, from the bulk and the surface does not undergo any reconstruction.…”

Section: A Surfacesmentioning

confidence: 99%

Bond-order potential for simulations of extended defects in tungsten

et al. 2007

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We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials' reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations. We present a bond-order potential ͑BOP͒ for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials' reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations.

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Surface atomic structures, surface energies, and equilibrium crystal shape of molybdenum

Cited by 92 publications

References 37 publications

First-principles calculation of Li adatom structures on the Mo(112) surface

First-principles calculation of Li adatom structures on the Mo(112) surface

Oxygen-inducedp(2×3)reconstruction on Mo(112) studied by LEED and STM

Bond-order potential for simulations of extended defects in tungsten

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