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Title: Orientation dependence of the work function for metal nanocrystals

Abstract

We present that work function values measured at different surfaces of a metal are usually different. This raises an interesting question: What is the work function of a nano-size crystal, where differently oriented facets can be adjacent? Work functions of metallic nanocrystals are also of significant practical interest, especially in catalytic applications. Using real space pseudopotentials constructed within density functional theory, we compute the local work function of large aluminum and gold nanocrystals. Lastly, we investigate how the local work function follows the change of the surface plane orientation around multifaceted nanocrystals, and we establish the importance of the orbital character near the Fermi level in determining work function differences between facets.

Authors:
 [1];  [1];  [1];  [1]
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  1. Univ. of Texas, Austin, TX (United States)
Publication Date:
Research Org.:
Univ. of Texas, Austin, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1512952
Alternate Identifier(s):
OSTI ID: 1410874
Grant/Contract Number:  
FG02-06ER46286; SC0008877
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Gao, Lingyuan, Souto-Casares, Jaime, Chelikowsky, James R., and Demkov, Alexander A. Orientation dependence of the work function for metal nanocrystals. United States: N. p., 2017. Web. doi:10.1063/1.4991725.
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Gao, Lingyuan, Souto-Casares, Jaime, Chelikowsky, James R., & Demkov, Alexander A. Orientation dependence of the work function for metal nanocrystals. United States. https://doi.org/10.1063/1.4991725
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Gao, Lingyuan, Souto-Casares, Jaime, Chelikowsky, James R., and Demkov, Alexander A. Fri . "Orientation dependence of the work function for metal nanocrystals". United States. https://doi.org/10.1063/1.4991725. https://www.osti.gov/servlets/purl/1512952.
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@article{osti_1512952,
title = {Orientation dependence of the work function for metal nanocrystals},
author = {Gao, Lingyuan and Souto-Casares, Jaime and Chelikowsky, James R. and Demkov, Alexander A.},
abstractNote = {We present that work function values measured at different surfaces of a metal are usually different. This raises an interesting question: What is the work function of a nano-size crystal, where differently oriented facets can be adjacent? Work functions of metallic nanocrystals are also of significant practical interest, especially in catalytic applications. Using real space pseudopotentials constructed within density functional theory, we compute the local work function of large aluminum and gold nanocrystals. Lastly, we investigate how the local work function follows the change of the surface plane orientation around multifaceted nanocrystals, and we establish the importance of the orbital character near the Fermi level in determining work function differences between facets.},
doi = {10.1063/1.4991725},
journal = {Journal of Chemical Physics},
number = 21,
volume = 147,
place = {United States},
year = {Fri Dec 01 00:00:00 EST 2017},
month = {Fri Dec 01 00:00:00 EST 2017}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/1.4991725
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Cited by: 15 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) A tetrakaidecahedron nanocrystal with the (001) and (111) facets, (b) a cuboid nanocrystal with the (001) and (110) facets, (c) the relative potential of a tetrakaidecahedron nanocrystal across the x + y = 0 plane, (d) the relative potential of a cuboid nanocrystal across the x +more » y = 0 plane. In (a) and (b), surface atoms are highlighted yellow.« less
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    Works referencing / citing this record:

    Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water
    journal, October 2018

    • Tölle, Johannes; Severo Pereira Gomes, André; Ramos, Pablo
    • International Journal of Quantum Chemistry, Vol. 119, Issue 1
    • DOI: 10.1002/qua.25801

    Electron accumulation and charge neutrality level at the Eu/EuO interface
    journal, September 2019

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      Figures / Tables found in this record:

      FIG. 1 (p. 3)figure
      FIG. 2 (p. 4)figure
      Table I (p. 4)table
      Table-II (p. 4)table
      FIG. 3 (p. 5)figure
      FIG. 4 (p. 6)figure
      FIG. 5 (p. 7)figure
      FIG. 6 (p. 8)figure
      FIG. 7 (p. 8)figure
      Table III (p. 8)table
      FIG. 8 (p. 9)figure
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