First-principles studies on initial growth of Ni on MgO(001) surface

Dong, Yufeng; Wang, S.J.; Mi, Y. Y.; Yan, Feng; Huan, C. H. A.

doi:10.1016/j.susc.2006.03.005

Cited by 20 publications

(25 citation statements)

References 36 publications

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“…1(b), this result may be compared with previous results for bcc metals, Cr, Fe and V which indicate that the binding energy tends to increase with increasing cohesive energy. In addition, it is worth noting that E B for Nb is much larger than the value we have obtained for Ag (E B O = 0.43 eV) but is comparable to values previously obtained for Ni (E B O = 1.33 − 1.45 eV [19,33]) and Pt (1.50 eV [20]). Table 1, the significantly higher binding energy at an O-site compared to a Mg-site is not due to a difference in the amount of electronic charge transfer Δρ e mainly from below an O-site since in both cases it is negligibly small (0.03 e).…”

Section: Monomer Adsorption and Diffusion On Mgo(001)supporting

confidence: 86%

“…2, the strong hybridization between the Nb s and d orbitals and the O p orbital leads to primarily covalent bonding. A similar hybridization has also been observed for Ni/MgO(001) at an O-site with a similarly large value of the binding energy [19].…”

Section: Monomer Adsorption and Diffusion On Mgo(001)supporting

confidence: 77%

“…These experimental results suggest that the magnitude of the strain may not be sufficient by itself to explain the observed metal overlayer structures on MgO(001) surfaces. In this regard, we note that while an O site is the preferred adsorption site for all of the cases above, the metal-O interactions for Ni and Pt are much stronger [17][18][19][20] than for Ag and Cu, while Cu-O bonding also exhibits some degree of mixing of Cu 3d/4s and O 2p orbitals [22,21]. We also note that the cohesive energies of Ni and Pt are significantly higher than those of Ag and Cu.…”

Section: Introductionmentioning

confidence: 70%

“…Several previous studies of metal adsorption on MgO(001) surfaces [19][20][21][33][34][35][36][37] have found that the preferred adsorption site for a metal adatom is directly above an oxygen atom (O site) while other possible adsorption sites, such as on a Mg atom or at a fourfold hollow site are less preferred. To determine if this is also the case for Nb, we have calculated the binding energy at these three adsorption sites, marked Table 1 Binding energy (E B ), interlayer distance (d) between a Nb atom and its adsorption site, and the electron charge transfer Δρ e to a Nb adatom.…”

Section: Monomer Adsorption and Diffusion On Mgo(001)mentioning

confidence: 99%

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Ab initio study of early stage Nb growth on MgO(001)

Shim

Amar

2016

Surface Science

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Using density functional theory calculations we have examined the effects of cluster shape and a neutral O vacancy on the energetics and stability of Nb monomers and clusters on the MgO(001) surface. The relative stability of different monolayer structures is also examined. As found in other cases of metal adsorbates on MgO(001), our results indicate that an O site is the preferred adsorption site for a Nb atom. In addition, O-vacancy sites tend to increase the binding energy of small clusters and thus act as nucleation sites, while the effect of a nearby O vacancy on the binding energy of a Nb cluster is much weaker. In particular, we find that the binding energy for a Nb monomer at an O site (O-vacancy site) is 1.5 eV (2.2 eV) while the corresponding activation barriers for Nb monomer diffusion are 0.58 eV (0.80 eV). We also find that, in the absence of O vacancies, the preferred planar structure for tetramers and pentamers is an isotropic (100)-like structure. In contrast, the presence of an O vacancy transforms the isotropic tetramer into an anisotropic (110)-like structure. In addition, due to strain effects as well as strong Nb-Nb interactions, for large clusters (e.g. a complete monolayer) the anisotropic (110) structure is favored over the (100) structure. These results appear to explain recent experimental observations for the dependence of thin-film orientation on deposition conditions. However, we also find that for small (100)-like and (110)-like clusters, three-dimensional (rather than planar) structures are energetically preferred due to the strong Nb-Nb interaction. These results suggest that the pathway to form a coherent (100) or (110) structure during the growth of Nb films on Mg(001) may be relatively complex.

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Section: Monomer Adsorption and Diffusion On Mgo(001)supporting

confidence: 86%

Section: Monomer Adsorption and Diffusion On Mgo(001)supporting

confidence: 77%

Section: Introductionmentioning

confidence: 70%

Section: Monomer Adsorption and Diffusion On Mgo(001)mentioning

confidence: 99%

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Ab initio study of early stage Nb growth on MgO(001)

Shim

Amar

2016

Surface Science

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“…The peak at 0.8 eV is smaller than in metallic nickel indicating hybridization of Ni 3d orbitals because of bond formation with surface oxygen. Such sharp signals have also been predicted by theoretical calculations for the adsorption of small Ni clusters (1-5 atoms) on MgO(0 0 1) [31]. At binding energies between 4 and 8 eV which are representative for O 2p in oxide as well as for adsorbed oxygen (reference b) an intensity minimum is observed.…”

Section: Deconvolution Of Mies Reference Spectrasupporting

confidence: 69%

Growth of nickel nanoparticles on NiO/Ni(001): Evidence of adsorbed oxygen on metal particles by metastable induced electron spectroscopy (MIES)

Berlich

Morgner

2008

Surface Science

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Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces

2010

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The structures and energy properties for Ag(n) (n = 1-8) metal clusters adsorbed on the perfect and oxygen vacancy MgO surfaces have been studied by using the DFT/UB3LYP method with an embedded cluster model. The nucleation and mobility model for the Ag(n) (n = 1-8) clusters on the perfect and oxygen vacancy MgO(100) surfaces was investigated. The results show that the Ag atoms locate initially at the surface oxygen vacancy sites; then, with the growth of Ag cluster sizes, the large Ag clusters move possibly out of the vacancy sites by a rolling model, and diffuse on the MgO surface under a certain temperature condition. The relative energies needed for moving out of the oxygen vacancy region for the adsorbed Ag(n) clusters with the rolling model have been predicted. The even-odd oscillation behaviors for the cohesive energies, nucleation energies, first ionization potentials and HOMO-LUMO gaps of the adsorbed Ag(n) clusters with the variation of cluster sizes have also been discussed.

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First-principles studies on initial growth of Ni on MgO(001) surface

Cited by 20 publications

References 36 publications

Ab initio study of early stage Nb growth on MgO(001)

Ab initio study of early stage Nb growth on MgO(001)

Growth of nickel nanoparticles on NiO/Ni(001): Evidence of adsorbed oxygen on metal particles by metastable induced electron spectroscopy (MIES)

Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces

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