Nial(110) Surface As A Template For Growing Transition Metal Linear Atomic Chains: A Dft Investigation

dc.creatorSan-Miguel M.A.
dc.creatorAmorim E.P.M.
dc.creatorDa Silva E.Z.
dc.date2015
dc.date2015-06-25T12:53:53Z
dc.date2015-11-26T15:12:49Z
dc.date2015-06-25T12:53:53Z
dc.date2015-11-26T15:12:49Z
dc.date.accessioned2018-03-28T22:22:54Z
dc.date.available2018-03-28T22:22:54Z
dc.identifier
dc.identifierJournal Of Physical Chemistry C. American Chemical Society, v. 119, n. 5, p. 2456 - 2461, 2015.
dc.identifier19327447
dc.identifier10.1021/jp5097635
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84922364870&partnerID=40&md5=04eb36773ec209598defb2baf534b1a5
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/85522
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/85522
dc.identifier2-s2.0-84922364870
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1258476
dc.descriptionFirst-principles calculations based on periodic density functional theory (DFT) have been used to investigate structural, energetic, and electronic properties of different transition metal atoms (Pd, Pt, Cu, Ag, and Au) on the NiAl(110) surface for coverages ranging from 0.25 monolayer up to completing full coverage, with special emphasis on the different possible depositions to form linear atomic chains (LAC). The analysis of the energetic contributions and electronic structure reveals that metal atoms are greatly favored to be aligned along the [001] direction to form LACs. The calculated negative work function changes are interpreted taking into account both the electronegativity and the polarizability of the deposited metal adatoms. This work function change decreases particularly for LACs along the [001] direction and, intriguingly, vanishes for Pt, suggesting an electronic behavior similar to the corresponding free-standing LAC.
dc.description119
dc.description5
dc.description2456
dc.description2461
dc.descriptionHutchings, G.J., Haruta, M., A Golden Age of Catalysis: A Perspective (2005) Appl. Catal. A: Gen., 291, pp. 2-5
dc.descriptionNascimento, A.P.F., San-Miguel, M.A., Da Silva, E.Z., Unveiling the Origin of Oxygen Atomic Impurities in Au Nanowires (2014) Phys. Rev. B, 89 (8), p. 085417
dc.descriptionYanson, A.I., Rubio-Bollinger, G., Van Den Brom, H.E., Agraït, N., Van Ruitenbeek, J.M., Formation and Manipulation of a Metallic Wire of Single Gold Atoms (1998) Nature (London), 395, pp. 783-785
dc.descriptionOhnishi, H., Kondo, Y., Takayanagi, K., Quantized Conductance Through Individual Rows of Suspended Gold Atoms (1998) Nature (London), 395, pp. 780-783
dc.descriptionRubio-Bollinger, G., Bahn, S., Agraït, N., Jacobsen, K., Vieira, S., Mechanical Properties and Formation Mechanisms of a Wire of Single Gold Atoms (2001) Phys. Rev. Lett., 87, p. 026101
dc.descriptionDa Silva, E.Z., Da Silva, A.J.R., Fazzio, A., How Do Gold Nanowires Break' (2001) Phys. Rev. Lett., 87, p. 256102
dc.descriptionNilius, N., Wallis, T.M., Ho, W., Development of One-Dimensional Band Structure in Artificial Gold Chains (2002) Science, 297, pp. 1853-1856
dc.descriptionNilius, N., Wallis, T.M., Ho, W., Localized Molecular Constraint on Electron Delocalization in a Metallic Chain (2003) Phys. Rev. Lett., 90, p. 186102
dc.descriptionNilius, N., Wallis, T.M., Ho, W., Vibrational Spectroscopy and Imaging of Single Molecules: Bonding of CO to Single Palladium Atoms on NiAl(110) (2002) J. Chem. Phys., 117, pp. 10947-10952
dc.descriptionWallis, T.M., Nilius, N., Ho, W., Single Molecule Vibrational and Electronic Analyses of the Formation of Inorganic Complexes: CO Bonding to Au and Ag Atoms on NiAl(110) (2003) J. Chem. Phys., 119, pp. 2296-2300
dc.descriptionNilius, N., Wallis, T.M., Ho, W., Building Alloys from Single Atoms: Au-Pd Chains on NiAl (110) (2004) J. Phys. Chem. B, 108, pp. 14616-14619
dc.descriptionNilius, N., Wallis, T.M., Ho, W., Tailoring Electronic Properties of Atomic Chains Assembled by STM (2005) Appl. Phys. A: Mater. Sci. Process., 80, pp. 951-956
dc.descriptionWallis, T.M., Nilius, N., Mikaelian, G., Ho, W., Electronic Properties of Artificial Au Chains with Individual Pd Impurities (2005) J. Chem. Phys., 122, p. 11101
dc.descriptionHanbicki, A.T., Baddorf, A.P., Plummer, E.W., Hammer, B., Scheffler, M., The Interaction of Hydrogen with the (110) Surface of NiAl (1995) Surf. Sci., 331, pp. 811-817
dc.descriptionYu, R., Hou, P.Y., First-Principles Calculations of the Effect of Pt on NiAl Surface Energy and the Site Preference of Pt (2007) Appl. Phys. Lett., 91, p. 011907
dc.descriptionMrozek, P., Jablonski, A., Surface Composition of the Ordered AlNi Alloy (1989) Surf. Sci., 208, pp. 351-364
dc.descriptionYoo, M.H., Fu, C.L., On the Theory of Cleavage Fracture in B2-type Aluminides - FeAl and NiAl (1991) Scr. Metall. Mater., 25 (10), pp. 2345-2350
dc.descriptionSan-Miguel, M.A., Amorim, E.P.M., Da Silva, E.Z., Adsorption of Pd, Pt, Cu, Ag, and Au Monomers on NiAl(110) Surface: A Comparative Study from DFT Calculations (2014) J. Phys. Chem. A, 118, pp. 5748-5755
dc.descriptionKresse, G., Hafner, J., Ab initio Molecular Dynamics for Liquid Metals (1993) Phys. Rev. B, 47, pp. 558-561
dc.descriptionKresse, G., Furthmuller, J., Efficiency of Ab-initio Total Energy Calculations for Metals and Semiconductors using a Plane-wave Basis Set (1996) Comput. Mater. Sci., 6, pp. 15-50
dc.descriptionKresse, G., Furthmuller, J., Efficient Iterative Schemes for Ab Initio Total-energy Calculations using a Plane-wave Basis Set (1996) Phys. Rev. B, 54, pp. 11169-11186
dc.descriptionBlöchl, P.E., Projector Augmented-Wave Method (1994) Phys. Rev. B, 50, pp. 17953-17979
dc.descriptionKresse, G., Joubert, J., From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method (1999) Phys. Rev. B, 59, pp. 1758-1775
dc.descriptionMonkhorst, H.J., Pack, J.D., Special Points for Brillouin-zone Integrations (1976) Phys. Rev. B, 13, pp. 5188-5192
dc.descriptionMethfessel, M., Paxton, A.T., High-precision Sampling for Brillouin-zone Integration in Metals (1989) Phys. Rev. B, 40, pp. 3616-3621
dc.descriptionPerdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, C., Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation (1992) Phys. Rev. B, 46, pp. 6671-6687
dc.descriptionPerdew, J.P., Burke, K., Ernzerhof, M., Generalized Gradient Approximation Made Simple (1996) Phys. Rev. Lett., 77, pp. 3865-3868
dc.descriptionMakov, G., Payne, M.C., Periodic Boundary-Conditions in ab-Initio Calculations (1995) Phys. Rev. B, 51, pp. 4014-4022
dc.descriptionNeugebauer, J., Scheffler, M., Adsorbate - Substrate and Adsorbate - Adsorbate Interactions of Na and K Adlayers on Al(111) (1992) Phys. Rev. B, 46, pp. 16067-16080
dc.descriptionZarechnaya, E.Y., Skorodumova, N.V., Simak, S.I., Johansson, B., Isaev, E.I., Theoretical Study of Linear Monoatomic Nanowires, Dimer and Bulk of Cu, Ag, Au, Ni, Pd and Pt (2008) Comput. Mater. Sci., 43, pp. 522-530
dc.descriptionBozzolo, G., Ferrante, J., Determination of Parameters of a Method for Predicting Alloy Properties (1992) Phys. Rev. B, 46, pp. 8600-8602
dc.descriptionMichaelides, A., Hu, P., Lee, M.-H., Alavi, A., King, D.A., Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on W(100) (2003) Phys. Rev. Lett., 90, p. 246103
dc.descriptionYang, Y., Yarmoff, J.A., Effects of Adsorbates on Charge Exchange in Li+ Ion Scattering from Ni(100) (2003) J. Vac. Sci. Technol. A, 21 (4), pp. 1317-1321
dc.descriptionPettersson, L.G.M., Bagus, P.S., Adsorbate Ionicity and Surface-Dipole-Moment Changes: Cluster-Model Studies of Cl/Cu(100) and F/Cu(100) (1986) Phys. Rev. Lett., 56, pp. 500-503
dc.descriptionMigani, A., Sousa, C., Illas, F., Chemisorption of Atomic Chlorine on Metal Surfaces and the Interpretation of the Induced Work Function Changes (2005) Surf. Sci., 574, pp. 297-305
dc.languageen
dc.publisherAmerican Chemical Society
dc.relationJournal of Physical Chemistry C
dc.rightsfechado
dc.sourceScopus
dc.titleNial(110) Surface As A Template For Growing Transition Metal Linear Atomic Chains: A Dft Investigation
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución