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  • 1. Al-Zoubi, N.
    et al.
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals2017Ingår i: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 97, nr 15, s. 1243-1264Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We scrutinise the muffin-tin approximation and the screening within the framework of the Exact Muffin-Tin Orbitals method in the case of cubic and tetragonal crystal symmetries. Systematic total energy calculations are carried out for the Bain path including the body-centred cubic and face-centred cubic structures for a set of simple and transition metals. The present converged results in terms of potential sphere radius (S) and hard sphere radius (b) are in good agreement with previous theoretical calculations. We demonstrate that for all structures considered here, potential sphere radii around and slightly larger than the average Wigner–Seitz radius (w) yield accurate total energy results whereas S values smaller than w give large errors. It is shown that for converged total energies hard spheres with radii b = 0.7–0.8w should be used for an efficient screening within real space clusters consisting typically of 70–90 lattice sites. The less efficient convergence of the total energy in the case of small hard spheres is ascribed to the delocalisation of the screened spherical waves, which leads to inaccurate interstitial overlap matrix. The above conclusions are not significantly affected by the volume of the system.

  • 2.
    Al-Zoubi, Noura
    et al.
    Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan..
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Li, Wei
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Elastic properties of 4d transition metal alloys: Values and trends2019Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, s. 273-280Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEso1), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C-fcc'-2C(bcc)' and the structural energy difference between the fcc and bcc lattices Delta E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z(1-x)(Z + 2)(x) possess similar properties as Z(1-2x)(Z + 1)(2x). The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.

  • 3.
    Diklic, Natasa P.
    et al.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Dobrota, Ana S.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Pasti, Igor
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Mentus, Slavko, V
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia..
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Skorodumova, Natalia, V
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Sodium storage via single epoxy group on graphene - The role of surface doping2019Ingår i: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 297, s. 523-528Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for tuning its properties. In order to fully exploit its potential, atomic-level understanding of its interaction with species of importance for such applications is required. We present a DFT study of the interaction of sodium atoms with epoxy-graphene and analyze how this interaction is affected upon doping with boron and nitrogen. We demonstrate how the dopants, combined with oxygen-containing groups alter the reactivity of graphene towards Na. Dopants act as attractors of epoxy groups, enhancing the sodium adsorption on doped oxygen-functionalized graphene when compared to the case of non-doped epoxy-graphene. Furthermore, by considering thermodynamics of the Na interaction with doped epoxy-graphene it has been concluded that such materials are good candidates for Na storage applications. Therefore, we suggest that controlled oxidation of doped carbon materials could lead to the development of advanced anode materials for rechargeable Na-ion batteries.

  • 4.
    Hu, Qing-Miao
    et al.
    Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.;Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden..
    Kadas, Krisztina
    Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden.;Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary..
    Hogmark, Sture
    Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary..
    Yang, Rui
    Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China..
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory (vol 103, art no 083505, 2008)2008Ingår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 104, nr 3, artikel-id 039901Artikel i tidskrift (Refereegranskat)
  • 5.
    Johansson, Börje
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Nilsson, D.
    Globalization and distribution of exports2012Ingår i: The Regional Economics of Knowledge and Talent: Local Advantage in a Global Context, Edward Elgar Publishing Ltd. , 2012, s. 300-319Kapitel i bok, del av antologi (Övrigt vetenskapligt)
  • 6.
    Jovanovic, Aleksandar
    et al.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Oberflachentechnol GmbH, CEST Kompetenzzentrum Elektrochem, Viktor Kaplan Str 2,Sect A, A-2700 Wiener Neustadt, Austria..
    Petkovic, Milena
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Pasti, Igor A.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.;Humboldt Univ, Phys Dept, Zum Grossen Windkanal 6, D-12489 Berlin, Germany..
    Skorodumova, Natalia
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study2018Ingår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 457, s. 1158-1166Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT calculations to investigate the physical and chemical properties of small hexagonal MgO nanotubes of different length. We analyzed the effect of Li, B, C, N, and F doping on the properties of the nanotubes. We find that all dopants favor the edge positions when incorporated into the nanotubes. Doping results in the net magnetization whose value depends on the type of the impurity. Using the CO molecule as a probe, we studied the adsorption properties of pristine and doped MgO nanotubes. Our results show that the dopant sites are also the centers of significantly altered chemical reactivity. While pristine MgO nanotubes adsorb CO weakly, very strong adsorption at the dopant sites (B-, C-, and N-doped nanotubes) or neighboring edge atoms (F- and Li-doped nanotubes) is observed. Our results suggest that impurity engineering in oxide materials can be a promising strategy for the development of novel materials with possible use as selective adsorbents or catalysts.

  • 7. Jovanović, A.
    et al.
    Dobrota, A. S.
    Rafailović, L. D.
    Mentus, S. V.
    Pašti, Igor
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. University of Belgrade, Faculty of Physical Chemistry, Serbia.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden; Humboldt University, Germany.
    Skorodumova, Natalia
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
    Structural and electronic properties of V2O5 and their tuning by doping with 3d elements-modelling using the DFT+ U method and dispersion correction2018Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, nr 20, s. 13934-13943Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is hindered by its low stability and poor conductivity. As regards the theoretical descriptions of V2O5, common DFT-GGA calculations fail to reproduce both the electronic and crystal structures. While the band gap is underestimated, the interlayer spacing is overestimated as weak dispersion interactions are not properly described within GGA. Here we show that the combination of the DFT+U method and semi-empirical D2 correction can compensate for the drawbacks of the GGA when it comes to the modelling of V2O5. When compared to common PBE calculations, with a modest increase in the computational cost, PBE+U+D2 fully reproduced the experimental band gap of V2O5, while the errors in the lattice parameters are only a few percent. Using the proposed PBE+U+D2 methodology we studied the doping of V2O5 with 3d elements (from Sc to Zn). We show that both the structural and electronic parameters are affected by doping. Most importantly, a significant increase in conductivity is expected upon doping, which is of great importance for the application of V2O5 in metal-ion batteries.

  • 8. Klaesson, J.
    et al.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Centra, Centrum för studier inom vetenskap och innovation, CESIS.
    Co-evolution of producer services and other sectors2013Ingår i: Advances in Spatial Science, Springer International Publishing , 2013, s. 47-72Konferensbidrag (Refereegranskat)
    Abstract [en]

    A major characteristic of the economic development in Sweden during the past 10–15 years is a fast expansion of the producer-service sector. To analyse this process, the present paper employs an approach to identify the spatial pattern of local, regional and extra-regional demand for producer services. In the associated theoretical model producer-service firms grow in locations with large market access. The estimated model predicts that the supply of producer services grows in urban areas with large market access, whereas the rest of the economy shrinks in the same areas and expands in other parts of the urban region. The change process is interpreted as an effect of firms’ outsourcing of service activities when they can rely on accessibility to service suppliers. As a result service suppliers agglomerate in central parts of the urban region, where they obtain high accessibility to their customers. The estimated change process comprises a non-linear response mechanism. 

  • 9. Lee, J. -Y
    et al.
    Punkkinen, M. P. J.
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Nabi, Z.
    Kádas, K.
    Zólyomi, V.
    Koo, Y. M.
    Hu, Q. -M
    Ahuja, Rajeev
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Uppsala University, Box 516, Uppsala, Sweden.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Uppsala University, Box 516, Uppsala, Sweden.
    Kollár, J.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Kwon, S. K.
    The surface energy and stress of metals2018Ingår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 674, s. 51-68Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We investigated surface properties of metals by performing first-principles calculations. A systematic database was established for the surface relaxation, surface energy (γ), and surface stress (τ) for metallic elements in the periodic table. The surfaces were modeled by multi-layered slab structures along the direction of low-index surfaces. The surface energy γ of simple metals decreases as the atomic number increases in a given group, while the surface stress τ has its minimum in the middle. The transition metal series show parabolic trends for both γ and τ with a dip in the middle. The dip occurs at half-band filling due to a long-range Friedel oscillation of the surface charge density, which induces a strong stability to the Peierls-like transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for γ and τ, respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative τ for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing γ trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.

  • 10. Li, Chun-Mei
    et al.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Sweden.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Sweden.
    Physical mechanism of delta-delta '-epsilon phase stability in plutonium2017Ingår i: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, artikel-id 5632Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Based on first-principle calculations, we have systematically explored the nature of the elastic stability and the delta-delta'-epsilon phase transitions in pure Pu at high temperature. It is found that, both the electronphonon coupling and the spin fluctuation effects tend to decrease the tetragonal elastic constant (C') of delta-Pu, accounting for its anomalous softening at high temperature. The lattice thermal expansion together with the electron-phonon coupling can stiffen C' of epsilon-Pu, promoting its mechanical stability at high temperature. The delta-epsilon transition is calculated to take place around 750-800 K, and is dominated by the phonon vibration. The delta' intermediate phase is realized around 750 K mainly because of the thermal spin fluctuation.

  • 11.
    Li, Xiaojie
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Hao, Shengzhi
    Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Zhao, Jijun
    Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary..
    First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys2019Ingår i: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, nr 3, artikel-id 034401Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A density-functional theory investigation of the (100) and (110) surfaces of the body-centered cubic (bcc) Fe1-xbCrxb binary alloys, x(b) <= 15 at.%, is reported. The energies and segregation energies of these surfaces were calculated for chemically homogeneous concentration profiles and for Cr surface contents deviating from the nominal one of the bulk. The implications of these results for the surface alloy phase diagram are discussed. The surface chemistry of Fe-Cr(100) is characterized by a transition from Cr depletion to Cr enrichment in a critical bulk Cr composition window of 6 < x(b) < 9 at.%. In contrast, such threshold behavior of the surface Cr content is absent for Fe-Cr(110) and a nearly homogeneous Cr concentration profile is energetically favorable. The strongly suppressed surface-layer relaxation at both surfaces is shown to be of magnetic origin. The compressive, magnetic contribution to the surface relaxation stress is found to correlate well with the surface magnetic moment squared at both surface terminations. The stability of the Cr surface magnetic moments against bulk Cr content is clarified based on the surface electronic structure.

  • 12.
    Pasti, Igor A.
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Skorodumova, Natalia V.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support2018Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, nr 9, s. 6337-6346Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by doped MgO(001), as probed by CO, is altered compared to their counterparts on pristine MgO(001). We find that Pd atoms on doped MgO(001) are less reactive than on perfect MgO(001). In contrast, Au adatoms bind CO much more strongly when placed on doped MgO(001). In the case of Au on N-doped MgO(001) we find that charge redistribution between the metal atom and impurity takes place even when not in direct contact, which enhances the interaction of Au with CO. The presented results suggest possible ways for optimizing the reactivity of oxide supported metal catalysts through impurity engineering.

  • 13.
    Pasti, Igor A.
    et al.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Jovanovic, Aleksandar
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;CEST Kompetenzzentrum Elektrochem Oberfiachentecn, Viktor Kaplan Str 2,Sect A, A-2700 Wiener Neustadt, Austria..
    Dobrota, Ana S.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Mentus, Slavko V.
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia..
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, POB 516, S-75120 Uppsala, Sweden..
    Skorodumova, Natalia
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, POB 516, S-75120 Uppsala, Sweden..
    Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals2018Ingår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 436, s. 433-440Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86 (excluding lanthanides) on pristine graphene. The energies have been calculated using the projector augmented wave (PAW) method with PBE, long-range dispersion interaction corrected PBE (PBE+D2, PBE+D3) as well as non-local vdW-DF2 approach. The inclusion of dispersion interactions leads to an exothermic adsorption for all the investigated elements. Dispersion interactions are found to be of particular importance for the adsorption of low atomic weight earth alkaline metals, coinage and s-metals (11th and 12th groups), high atomic weight p-elements and noble gases. We discuss the observed adsorption trends along the groups and rows of the Periodic Table as well some computational aspects of modelling atomic adsorption on graphene.

  • 14. Pasti, Igor A.
    et al.
    Jovanovic, Aleksandar
    Dobrota, Ana S.
    Mentus, Slavko V.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala University, Sweden.
    Skorodumova, Natalia V.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala University, Sweden.
    Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements2018Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, nr 2, s. 858-865Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation of carbon materials in advanced technologies. We report the results of a systematic DFT study of atomic adsorption on graphene with a single vacancy for the elements of rows 1-6 of the periodic table of elements (PTE), excluding lanthanides. The calculations have been performed using the PBE, long-range dispersion interaction-corrected PBE (PBE+D2 and PBE+D3) and non-local vdW-DF2 functionals. We find that most elements strongly bind to the vacancy, except for the elements of groups 11 and 12, and noble gases, for which the contribution of dispersion interaction to bonding is most significant. The strength of the interaction with the vacancy correlates with the cohesive energy of the elements in their stable phases: the higher the cohesive energy is, the stronger bonding to the vacancy can be expected. As most atoms can be trapped at the SV site we have calculated the potentials of dissolution and found that in most cases the metals adsorbed at the vacancy are more "noble" than they are in their corresponding stable phases.

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