Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters

Lee, Ka Hung; Vuong, Van Quan; Fung, Victor; Jiang, De-en; Irle, Stephan

doi:10.1557/adv.2019.284

Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters

Journal Article · Tue Jan 01 04:00:00 EST 2019 · MRS Advances

DOI:https://doi.org/10.1557/adv.2019.284· OSTI ID:1607129

Lee, Ka Hung ^[1]; Vuong, Van Quan ^[1]; ^[2]; Jiang, De-en ^[2]; ^[3]

Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of California, Riverside, CA (United States)
Univ. of Tennessee, Knoxville, TN (United States)

We present a general purpose Pt-Pt density-functional tight-binding (DFTB) parameter for Pt clusters as well as bulk, using a genetic algorithm (GA) to automatize the parameterization effort. First we quantify the improvement possible by only optimizing the repulsive potential alone, and second we investigate the effect of improving the electronic parameter as well. During both parameterization efforts we employed our own training set and test sets, with one set containing ~20,000 spin-polarized DFT structures. We analyze the performance of our two DFTB Pt-Pt parameter sets against density functional theory (DFT) as well as an earlier DFTB Pt-Pt parameters. Our study sheds light on the role of both repulsive and electronic parameters with regards to DFTB performance.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1607129

Journal Information:: MRS Advances, Journal Name: MRS Advances Journal Issue: 33-34 Vol. 4; ISSN 2059-8521

Publisher:: Materials Research Society (MRS)Copyright Statement

Country of Publication:: United States

Language:: English

References (34)

Catalytic Generation and Selective Heterocoupling of Two Electron-Rich Alkenes Galván, Alicia; Calleja, Jonás; Fañanás, Francisco J. Angewandte Chemie, Vol. 125, Issue 23 https://doi.org/10.1002/ange.201209870	journal	April 2013
Catalytic Generation and Selective Heterocoupling of Two Electron-Rich Alkenes Galván, Alicia; Calleja, Jonás; Fañanás, Francisco J. Angewandte Chemie International Edition, Vol. 52, Issue 23 https://doi.org/10.1002/anie.201209870	journal	April 2013
Global optimization of clusters using electronic structure methods Heiles, Sven; Johnston, Roy L. International Journal of Quantum Chemistry, Vol. 113, Issue 18 https://doi.org/10.1002/qua.24462	journal	May 2013
Density functional tight binding: application to organic and biological molecules: Density functional tight binding Gaus, Michael; Cui, Qiang; Elstner, Marcus Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1156	journal	June 2013
The SCC-DFTB method and its application to biological systems Elstner, M. Theoretical Chemistry Accounts, Vol. 116, Issue 1-3 https://doi.org/10.1007/s00214-005-0066-0	journal	December 2005
DNA compaction by mononuclear platinum cancer drug cisplatin and the trisplatinum anticancer agent BBR3464: Differences and similarities Banerjee, T.; Dubey, P.; Mukhopadhyay, R. Biochimie, Vol. 94, Issue 2 https://doi.org/10.1016/j.biochi.2011.08.018	journal	February 2012
Investigation of the stability of platinum clusters and the adsorption of nitrogen monoxide: First principles calculations Hamad, Bothina; El-Bayyari, Zuheir; Marashdeh, Ali Chemical Physics, Vol. 443 https://doi.org/10.1016/j.chemphys.2014.07.004	journal	October 2014
Density-functional tight-binding for beginners Koskinen, Pekka; Mäkinen, Ville Computational Materials Science, Vol. 47, Issue 1 https://doi.org/10.1016/j.commatsci.2009.07.013	journal	November 2009
Selectivity of chemisorbed oxygen in C–H bond activation and CO oxidation and kinetic consequences for CH4–O2 catalysis on Pt and Rh clusters (Cathy) Chin, Ya-Huei; Buda, Corneliu; Neurock, Matthew Journal of Catalysis, Vol. 283, Issue 1 https://doi.org/10.1016/j.jcat.2011.06.011	journal	October 2011
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles Liu, Lichen; Corma, Avelino Chemical Reviews, Vol. 118, Issue 10 https://doi.org/10.1021/acs.chemrev.7b00776	journal	April 2018
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules Vuong, Van Quan; Akkarapattiakal Kuriappan, Jissy; Kubillus, Maximilian Journal of Chemical Theory and Computation, Vol. 14, Issue 1 https://doi.org/10.1021/acs.jctc.7b00947	journal	December 2017
Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys Shi, Hongbo; Koskinen, Pekka; Ramasubramaniam, Ashwin The Journal of Physical Chemistry A, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpca.7b00701	journal	March 2017
DFTB-Assisted Global Structure Optimization of 13- and 55-Atom Late Transition Metal Clusters Van den Bossche, Maxime The Journal of Physical Chemistry A, Vol. 123, Issue 13 https://doi.org/10.1021/acs.jpca.9b00927	journal	March 2019
Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D Kullgren, Jolla; Wolf, Matthew J.; Hermansson, Kersti The Journal of Physical Chemistry C, Vol. 121, Issue 8 https://doi.org/10.1021/acs.jpcc.6b10557	journal	February 2017
Exploring Structural Diversity and Fluxionality of Pt _n ( n = 10–13) Clusters from First-Principles Fung, Victor; Jiang, De-en The Journal of Physical Chemistry C, Vol. 121, Issue 20 https://doi.org/10.1021/acs.jpcc.6b11968	journal	January 2017
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB) Gaus, Michael; Cui, Qiang; Elstner, Marcus Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct100684s	journal	March 2011
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals Janthon, Patanachai; Luo, Sijie (Andy); Kozlov, Sergey M. Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500532v	journal	August 2014
Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni Zheng, Guishan; Witek, Henryk A.; Bobadova-Parvanova, Petia Journal of Chemical Theory and Computation, Vol. 3, Issue 4 https://doi.org/10.1021/ct600312f	journal	May 2007
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium Dolgonos, Grygoriy; Aradi, Bálint; Moreira, Ney H. Journal of Chemical Theory and Computation, Vol. 6, Issue 1 https://doi.org/10.1021/ct900422c	journal	December 2009
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^† Aradi, B.; Hourahine, B.; Frauenheim, Th. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp070186p	journal	July 2007
Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons ^† Gaus, Michael; Chou, Chien-Pin; Witek, Henryk The Journal of Physical Chemistry A, Vol. 113, Issue 43 https://doi.org/10.1021/jp902973m	journal	October 2009
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
When self-assembly meets biology: luminescent platinum complexes for imaging applications Mauro, Matteo; Aliprandi, Alessandro; Septiadi, Dedy Chem. Soc. Rev., Vol. 43, Issue 12 https://doi.org/10.1039/C3CS60453E	journal	January 2014
Chemistry of precious metal oxides relevant to heterogeneous catalysis Kurzman, Joshua A.; Misch, Lauren M.; Seshadri, Ram Dalton Transactions, Vol. 42, Issue 41 https://doi.org/10.1039/c3dt51818c	journal	January 2013
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G. Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1 https://doi.org/10.1080/10408436.2013.772503	journal	October 2013
Development of new interatomic potentials appropriate for crystalline and liquid iron Mendelev, M. I.; Han, S.; Srolovitz, D. J. Philosophical Magazine, Vol. 83, Issue 35 https://doi.org/10.1080/14786430310001613264	journal	December 2003
Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold Cuny, Jérôme; Tarrat, Nathalie; Spiegelman, Fernand Journal of Physics: Condensed Matter, Vol. 30, Issue 30 https://doi.org/10.1088/1361-648X/aacd6c	journal	July 2018
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum Schönecker, Stephan; Li, Xiaoqing; Richter, Manuel Physical Review B, Vol. 97, Issue 22 https://doi.org/10.1103/PhysRevB.97.224305	journal	June 2018
Molecular and electronic structure of hydrolized platinum anticancer drugs as revealed by X-ray absorption, IR, UV-Vis spectroscopies and DFT calculations Polozhentsev, O. E.; Kochkina, V. K.; Mazalova, V. L. Journal of Structural Chemistry, Vol. 57, Issue 7 https://doi.org/10.1134/S0022476616070246	journal	December 2016
Ethylene Hydrogenation on a Platinum Nanocoating at Various Electric Potentials Korchak, V. N.; Grishin, M. V.; Bykhovskii, M. Ya. Russian Journal of Physical Chemistry B, Vol. 11, Issue 6 https://doi.org/10.1134/S1990793117060057	journal	November 2017
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals Lejaeghere, Kurt; Van Speybroeck, Veronique; Van Oost, Guido arXiv https://doi.org/10.48550/arxiv.1204.2733	text	January 2012

Similar Records

Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials

Journal Article · Sun Feb 28 23:00:00 EST 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1777751

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

Journal Article · Tue Jun 24 00:00:00 EDT 2014 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1466917

Related Subjects

36 MATERIALS SCIENCE

Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters

Citation Formats

References (34)

Similar Records

Related Subjects