Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-tested template used to build them. We report the first study based on ab initio density functional theory methods of one-dimensional transition-metal (TM) nanoalloys (i.e., LACs) grown on the NiAl(110) surface. This is a comprehensive and detailed computational study of the effect of alloying groups 10 and 11 metals (Pd, Pt, Cu, Ag, and Au) in LACs supported on the NiAl(110) surfaces to elucidate the structural, energetic, and electronic properties. From the TM series studied here, Pt appears to be an energy-stabilization species; meanwhile, Ag has a contrasting behavior. The work function changes because the alloying in LACs was satisfactorily explained from the explicit surface dipole moment calculations using an ab initio calculation-based approach, which captured the electron density redistribution upon building the LAC.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644807 | PMC |
| http://dx.doi.org/10.1021/acsomega.8b00817 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Calculated and structural analyses of self-assembly formed by [7]thiaheterohelicene-2,13-carboxaldehyde molecules on Au(111).
Phys Chem Chem Phys
January 2025
Department of Chemistry, Polydisciplinary Faculty, Sultan Moulay Slimane University, P.O. Box 592, Mghila, Beni-Mellal 23000, Morocco.
Recently, the electronic and structural properties of large self-assembled domains of [7]thiaheterohelicene-2,13-carboxaldehyde helicene ([7]TH-dial) molecules on Au(111), Cu(001), and NiAl(110) metal surfaces have been characterized by scanning tunneling microscopy (STM). Several distinct areas of the self-assembled structures can be observed. To describe and explore the morphology of and the interactions in these distinct self-assembled nanostructures, we combine the results obtained through calculations in a semi-empirical framework and calculated STM images.
View Article and Find Full Text PDFTheoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface.
ACS Omega
August 2018
Department of Physical Chemistry, Institute of Chemistry (IQ), University of Campinas (UNICAMP), 13084-862 Campinas, São Paulo, Brazil.
Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-tested template used to build them. We report the first study based on ab initio density functional theory methods of one-dimensional transition-metal (TM) nanoalloys (i.
View Article and Find Full Text PDFTungsten deposits facilitate oxidation of the NiAl(110) surface.
J Chem Phys
March 2019
Institut für Physik, Carl von Ossietzky Universität, D-26111 Oldenburg, Germany.
The alumina film formed by oxidation of NiAl(110) has gained enormous attention as a surface-science compatible model system for a crystalline and atomically flat oxide surface. A main disadvantage is its small thickness of only 0.5 nm that limits possible uses in catalytic studies at elevated temperature and pressure.
View Article and Find Full Text PDFStructural Dynamics of AlO/NiAl(110) During Film Growth in NO.
J Phys Chem B
January 2018
Huygens-Kamerlingh Onnes Laboratory , Niels Bohrweg 2, 2333 CA Leiden, The Netherlands.
While continuum descriptions of oxide film growth are well established, the local structural dynamics during oxide growth are largely unexplored. Here, we investigate this using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) for the example of alumina film growth on NiAl(110) following NO exposure. To maintain a well-defined system, we have adopted a cyclic growth approach of NO adsorption and annealing.
View Article and Find Full Text PDFSingle Molecule Vibrational Spectroscopy: CO Bonding to Edge and Terrace Positions on Ag, Au, and Pd Islands on NiAl(110).
J Phys Chem Lett
November 2016
Department of Physics and Astronomy and Department of Chemistry, University of California, Irvine, California 92697-4575, United States.
The vibrational properties of single CO molecules adsorbed on nanosized Ag, Au, and Pd islands on a NiAl(110) surface were studied with a scanning tunneling microscope. The sensitivity of single molecule vibrational spectroscopy to aspects of the local environment is demonstrated by comparative studies of CO-metal bond vibrations at island terrace and island edge sites. Vibrational spectra of single CO molecules adsorbed on Ag, Au, and Pd island terraces showed peaks at 27, 32, and 44 meV, respectively, which are assigned to the hindered rotational mode.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!