skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Orientation dependence of the work function for metal nanocrystals

Authors:
 [1];  [2];  [3];  [4]
  1. Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA
  2. Center for Computation Materials, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA
  3. Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA, Center for Computation Materials, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA, Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA
  4. Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA, Center for Computation Materials, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1410874
Grant/Contract Number:
FG02-06ER46286; DESC0008877
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 21; Related Information: CHORUS Timestamp: 2018-02-14 22:23:46; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

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.
Gao, Lingyuan, Souto-Casares, Jaime, Chelikowsky, James R., & Demkov, Alexander A. Orientation dependence of the work function for metal nanocrystals. United States. doi:10.1063/1.4991725.
Gao, Lingyuan, Souto-Casares, Jaime, Chelikowsky, James R., and Demkov, Alexander A. 2017. "Orientation dependence of the work function for metal nanocrystals". United States. doi:10.1063/1.4991725.
@article{osti_1410874,
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 = {},
doi = {10.1063/1.4991725},
journal = {Journal of Chemical Physics},
number = 21,
volume = 147,
place = {United States},
year = 2017,
month =
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 1, 2018
Publisher's Accepted Manuscript

Save / Share:
  • Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size d{sub NC}. I deduce geometrical number series as analytical tools to obtain the number of NC atoms N{sub NC}(d{sub NC}[i]), bonds between NC atoms N{sub bnd}(d{sub NC}[i]) and interface bonds N{sub IF}(d{sub NC}[i]) for seven high symmetry zinc-blende (zb) NCsmore » with low-index faceting: {001} cubes, {111} octahedra, {110} dodecahedra, {001}-{111} pyramids, {111} tetrahedra, {111}-{001} quatrodecahedra and {001}-{111} quadrodecahedra. The fundamental insights into NC structures revealed here allow for major advancements in data interpretation and understanding of zb- and diamond-lattice based nanomaterials. The analytical number series can serve as a standard procedure for stress evaluation in solid state spectroscopy due to their deterministic nature, easy use and general applicability over a wide range of spectroscopy methods as well as NC sizes, forms and materials.« less
  • Abstract not provided.
  • We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface structures and the metal work function shift. The work function shift results from a subtle interplay of several effects strongly affected by even small changes in the interface geometry. This makes the accuracy of theoretical methods insufficient for predicting the shift values bettermore » than within 0.2 eV. Most of the existing van der Waals corrected functionals are not particularly suited for studying metal/insulator interfaces. The lack of accurate experimental data on the interface geometries and surface rumpling of insulators hampers the calibration of existing and novel density functionals.« less