Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study
Abstract
We compare electronic structure characteristics of three different kinds of benzene-adsorbed (111) surfaces: that of Bi2Te3, a prototypical topological insulator, that of Au, a prototypical inert metal, and that of Pt, a prototypical catalytic metal. Using first-principles calculations based on dispersion-corrected density functional theory, we show that benzene is chemisorbed on Pt, but physisorbed on Au and Bi2Te3. Here, the adsorption on Bi2Te3 is particularly weak, consistent with a minimal perturbation of the electronic structure at the surface of the topological insulator, revealed by a detailed analysis of the interaction of the molecular orbitals with the topological surface states.
- Authors:
-
- Weizmann Inst. of Science, Rehovoth (Israel)
- Univ. of Pennsylvania, Philadelphia, PA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1480062
- Grant/Contract Number:
- FG02-07ER15920; DMR-1120901
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 30; Journal Issue: 6; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Sarkar, Soumyajit, Yang, Jing, Tan, Liang Z., Rappe, Andrew M., and Kronik, Leeor. Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study. United States: N. p., 2018.
Web. doi:10.1021/acs.chemmater.7b03176.
Sarkar, Soumyajit, Yang, Jing, Tan, Liang Z., Rappe, Andrew M., & Kronik, Leeor. Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study. United States. doi:10.1021/acs.chemmater.7b03176.
Sarkar, Soumyajit, Yang, Jing, Tan, Liang Z., Rappe, Andrew M., and Kronik, Leeor. Sun .
"Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study". United States. doi:10.1021/acs.chemmater.7b03176. https://www.osti.gov/servlets/purl/1480062.
@article{osti_1480062,
title = {Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study},
author = {Sarkar, Soumyajit and Yang, Jing and Tan, Liang Z. and Rappe, Andrew M. and Kronik, Leeor},
abstractNote = {We compare electronic structure characteristics of three different kinds of benzene-adsorbed (111) surfaces: that of Bi2Te3, a prototypical topological insulator, that of Au, a prototypical inert metal, and that of Pt, a prototypical catalytic metal. Using first-principles calculations based on dispersion-corrected density functional theory, we show that benzene is chemisorbed on Pt, but physisorbed on Au and Bi2Te3. Here, the adsorption on Bi2Te3 is particularly weak, consistent with a minimal perturbation of the electronic structure at the surface of the topological insulator, revealed by a detailed analysis of the interaction of the molecular orbitals with the topological surface states.},
doi = {10.1021/acs.chemmater.7b03176},
journal = {Chemistry of Materials},
number = 6,
volume = 30,
place = {United States},
year = {2018},
month = {2}
}
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