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Title: van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube

Abstract

In this work, we extend the damped Zaremba-Kohn model (dZK) for long-range dispersion interaction between a molecule and a planar surface to molecules adsorbed on a curved cylindrical surface, and employ this extended model as an additive correction to the semilocal density functionals PBE (Perdew-Burke-Ernzerhof) and SCAN (strongly constrained and appropriately normed). The resulting PBE+vdW (van der Waals)-dZK and SCAN+vdW-dZK are applied to two systems, NH3 and NO2 molecules adsorbed on a single-wall carbon nanotube (CNT), for calculations of binding energies and equilibrium distances. For comparison, the results from vdW nonlocal functionals, such as SCAN+rVV10 and PBE+rVV10, are also presented. The binding energies from PBE+rVV10 (Vydrov and Van Voorhis), SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK are about 70–115 meV for the system of CNT + NH3 and 300–500 meV for the system of CNT + NO2. The results from PBE+vdW-dZK and SCAN+vdW-dZK are closer to each other than those from PBE+rVV10 and SCAN+rVV10 are. The relatively closer results from PBE+vdW-dZK and SCAN+vdW-dZK indicate the consistency of our developed vdW–dZK model for cylindrical surfaces. All methods, including PBE, SCAN, PBE+rVV10, SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK, give approximately the same binding energy differences between two adsorption configurations (types I and II) for the two systems.more » This implies that the two adsorption sites have approximately the same adsorption stability. The exponent of the vdW interaction power law from our vdW-dZK model for the two systems is about 0 at short distance, largely due to the damping factor, and tends slowly to –4 to –4.5 at distances D about 20–50 Å. At even larger distances, the vdW power-law exponent approaches –5. This feature is very similar to the one calculated with random-phase approximation and renormalization group approaches, supporting the applicability of our methods. Our developed vdW-dZK method provides a highly efficient and reliable method for large systems with cylindrical surfaces, such as vdW interactions with nanotubes.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Temple Univ., Philadelphia, PA (United States)
Publication Date:
Research Org.:
Temple Univ., Philadelphia, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1852538
Grant/Contract Number:  
SC0018194; DMR-1939528
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B
Additional Journal Information:
Journal Volume: 103; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics

Citation Formats

Chowdhury, Shah Tanvir ur Rahman, Tang, Hong, and Perdew, John P. van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube. United States: N. p., 2021. Web. doi:10.1103/physrevb.103.195410.
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Chowdhury, Shah Tanvir ur Rahman, Tang, Hong, & Perdew, John P. van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube. United States. https://doi.org/10.1103/physrevb.103.195410
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Chowdhury, Shah Tanvir ur Rahman, Tang, Hong, and Perdew, John P. Mon . "van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube". United States. https://doi.org/10.1103/physrevb.103.195410. https://www.osti.gov/servlets/purl/1852538.
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@article{osti_1852538,
title = {van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube},
author = {Chowdhury, Shah Tanvir ur Rahman and Tang, Hong and Perdew, John P.},
abstractNote = {In this work, we extend the damped Zaremba-Kohn model (dZK) for long-range dispersion interaction between a molecule and a planar surface to molecules adsorbed on a curved cylindrical surface, and employ this extended model as an additive correction to the semilocal density functionals PBE (Perdew-Burke-Ernzerhof) and SCAN (strongly constrained and appropriately normed). The resulting PBE+vdW (van der Waals)-dZK and SCAN+vdW-dZK are applied to two systems, NH3 and NO2 molecules adsorbed on a single-wall carbon nanotube (CNT), for calculations of binding energies and equilibrium distances. For comparison, the results from vdW nonlocal functionals, such as SCAN+rVV10 and PBE+rVV10, are also presented. The binding energies from PBE+rVV10 (Vydrov and Van Voorhis), SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK are about 70–115 meV for the system of CNT + NH3 and 300–500 meV for the system of CNT + NO2. The results from PBE+vdW-dZK and SCAN+vdW-dZK are closer to each other than those from PBE+rVV10 and SCAN+rVV10 are. The relatively closer results from PBE+vdW-dZK and SCAN+vdW-dZK indicate the consistency of our developed vdW–dZK model for cylindrical surfaces. All methods, including PBE, SCAN, PBE+rVV10, SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK, give approximately the same binding energy differences between two adsorption configurations (types I and II) for the two systems. This implies that the two adsorption sites have approximately the same adsorption stability. The exponent of the vdW interaction power law from our vdW-dZK model for the two systems is about 0 at short distance, largely due to the damping factor, and tends slowly to –4 to –4.5 at distances D about 20–50 Å. At even larger distances, the vdW power-law exponent approaches –5. This feature is very similar to the one calculated with random-phase approximation and renormalization group approaches, supporting the applicability of our methods. Our developed vdW-dZK method provides a highly efficient and reliable method for large systems with cylindrical surfaces, such as vdW interactions with nanotubes.},
doi = {10.1103/physrevb.103.195410},
journal = {Physical Review. B},
number = 19,
volume = 103,
place = {United States},
year = {Mon May 10 00:00:00 EDT 2021},
month = {Mon May 10 00:00:00 EDT 2021}
}
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