First-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.119524562461Hutchings, G.J., Haruta, M., A Golden Age of Catalysis: A Perspective (2005) Appl. Catal. A: Gen., 291, pp. 2-5Nascimento, 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. 085417Yanson, 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. 783-785Ohnishi, H., Kondo, Y., Takayanagi, K., Quantized Conductance Through Individual Rows of Suspended Gold Atoms (1998) Nature (London), 395, pp. 780-783Rubio-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. 026101Da Silva, E.Z., Da Silva, A.J.R., Fazzio, A., How Do Gold Nanowires Break' (2001) Phys. Rev. Lett., 87, p. 256102Nilius, N., Wallis, T.M., Ho, W., Development of One-Dimensional Band Structure in Artificial Gold Chains (2002) Science, 297, pp. 1853-1856Nilius, N., Wallis, T.M., Ho, W., Localized Molecular Constraint on Electron Delocalization in a Metallic Chain (2003) Phys. Rev. Lett., 90, p. 186102Nilius, 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. 10947-10952Wallis, 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. 2296-2300Nilius, N., Wallis, T.M., Ho, W., Building Alloys from Single Atoms: Au-Pd Chains on NiAl (110) (2004) J. Phys. Chem. B, 108, pp. 14616-14619Nilius, N., Wallis, T.M., Ho, W., Tailoring Electronic Properties of Atomic Chains Assembled by STM (2005) Appl. Phys. A: Mater. Sci. Process., 80, pp. 951-956Wallis, T.M., Nilius, N., Mikaelian, G., Ho, W., Electronic Properties of Artificial Au Chains with Individual Pd Impurities (2005) J. Chem. Phys., 122, p. 11101Hanbicki, 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. 811-817Yu, 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. 011907Mrozek, P., Jablonski, A., Surface Composition of the Ordered AlNi Alloy (1989) Surf. Sci., 208, pp. 351-364Yoo, 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. 2345-2350San-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. 5748-5755Kresse, G., Hafner, J., Ab initio Molecular Dynamics for Liquid Metals (1993) Phys. Rev. B, 47, pp. 558-561Kresse, 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. 15-50Kresse, G., Furthmuller, J., Efficient Iterative Schemes for Ab Initio Total-energy Calculations using a Plane-wave Basis Set (1996) Phys. Rev. B, 54, pp. 11169-11186Blöchl, P.E., Projector Augmented-Wave Method (1994) Phys. Rev. B, 50, pp. 17953-17979Kresse, G., Joubert, J., From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method (1999) Phys. Rev. B, 59, pp. 1758-1775Monkhorst, H.J., Pack, J.D., Special Points for Brillouin-zone Integrations (1976) Phys. Rev. B, 13, pp. 5188-5192Methfessel, M., Paxton, A.T., High-precision Sampling for Brillouin-zone Integration in Metals (1989) Phys. Rev. B, 40, pp. 3616-3621Perdew, 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. 6671-6687Perdew, J.P., Burke, K., Ernzerhof, M., Generalized Gradient Approximation Made Simple (1996) Phys. Rev. Lett., 77, pp. 3865-3868Makov, G., Payne, M.C., Periodic Boundary-Conditions in ab-Initio Calculations (1995) Phys. Rev. B, 51, pp. 4014-4022Neugebauer, J., Scheffler, M., Adsorbate - Substrate and Adsorbate - Adsorbate Interactions of Na and K Adlayers on Al(111) (1992) Phys. Rev. B, 46, pp. 16067-16080Zarechnaya, 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. 522-530Bozzolo, G., Ferrante, J., Determination of Parameters of a Method for Predicting Alloy Properties (1992) Phys. Rev. B, 46, pp. 8600-8602Michaelides, 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. 246103Yang, 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. 1317-1321Pettersson, 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. 500-503Migani, 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