Improved ReaxFF Force Field Parameters for Au–S–C–H Systems
Evaluation and reparameterization of previously reported ReaxFF parameters (Järvi, T. T.; et al. J. Phys. Chem. A 2011, 115, 10315–10322) is carried out for Au–S–C–H systems. Changes in Au–S and Au–Au bond parameters and S–Au–S angle bending parameters yield improvements for bond bending potential...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10438-10446 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 117 |
| creator | Bae, Gyun-Tack Aikens, Christine M |
| description | Evaluation and reparameterization of previously reported ReaxFF parameters (Järvi, T. T.; et al. J. Phys. Chem. A 2011, 115, 10315–10322) is carried out for Au–S–C–H systems. Changes in Au–S and Au–Au bond parameters and S–Au–S angle bending parameters yield improvements for bond bending potential energy surfaces. The new ReaxFF parameters lead to good agreement with density functional theory geometries of small clusters and gold–thiolate nanoparticles. The energies of Au38(SCH3)24 clusters are compared, and the new ReaxFF calculations are also in good agreement with PBE calculations for the isomer orderings. In addition, the relative energies of Au40(SCH3)24 nanoparticles and Au-thiolate SAMs are calculated using the updated parameters. These new ReaxFF parameters will enable the study of the geometries and reactivity of larger gold–thiolate nanoparticles. |
| doi_str_mv | 10.1021/jp405992m |
| format | Article |
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T.; et al. J. Phys. Chem. A 2011, 115, 10315–10322) is carried out for Au–S–C–H systems. Changes in Au–S and Au–Au bond parameters and S–Au–S angle bending parameters yield improvements for bond bending potential energy surfaces. The new ReaxFF parameters lead to good agreement with density functional theory geometries of small clusters and gold–thiolate nanoparticles. The energies of Au38(SCH3)24 clusters are compared, and the new ReaxFF calculations are also in good agreement with PBE calculations for the isomer orderings. In addition, the relative energies of Au40(SCH3)24 nanoparticles and Au-thiolate SAMs are calculated using the updated parameters. 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These new ReaxFF parameters will enable the study of the geometries and reactivity of larger gold–thiolate nanoparticles.</description><subject>Accuracy</subject><subject>Atomic and molecular physics</subject><subject>Bending</subject><subject>Bonding</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Clusters</subject><subject>Density functional theory</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Isomers</subject><subject>Mathematical analysis</subject><subject>Nanoparticles</subject><subject>Physics</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNqF0M1Kw0AQB_BFFFurB19AchH0EN3v7B5LMbZQUKyewzaZhZSkqbuJ2Jvv4Bv6JK60Vg-Ch2Hn8GN25o_QKcFXBFNyvVhxLLSm9R7qE0FxLCgR-6HHSsdCMt1DR94vMMaEUX6IepRjTihL-mg4qVeueYEiegDzmqZR2rgcorSEqojujTM1tOB8ZBsXDbuPt_dZqFGocTRb-xZqf4wOrKk8nGzfAXpKbx5H43h6dzsZDaexYYlqYwk0STjhBUhuudKGK24xN3NMlSISoDCM6FwSK5QFXYQLcI6JnouCGSspG6CLzdyw73MHvs3q0udQVWYJTeczkggW7mZS_E85Z5xKKniglxuau8Z7BzZbubI2bp0RnH2Fm-3CDfZsO7ab11Ds5HeaAZxvgfG5qawzy7z0Py5RWkj5y5ncZ4umc8sQ3B8ffgLUGIz6</recordid><startdate>20131010</startdate><enddate>20131010</enddate><creator>Bae, Gyun-Tack</creator><creator>Aikens, Christine M</creator><general>American Chemical Society</general><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20131010</creationdate><title>Improved ReaxFF Force Field Parameters for Au–S–C–H Systems</title><author>Bae, Gyun-Tack ; Aikens, Christine M</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a378t-6e277414de64f489a484f04ab028816eeda319c61f58fe9d2150c019b5d3af623</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Accuracy</topic><topic>Atomic and molecular physics</topic><topic>Bending</topic><topic>Bonding</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Clusters</topic><topic>Density functional theory</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Isomers</topic><topic>Mathematical analysis</topic><topic>Nanoparticles</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bae, Gyun-Tack</creatorcontrib><creatorcontrib>Aikens, Christine M</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The journal of physical chemistry. 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Changes in Au–S and Au–Au bond parameters and S–Au–S angle bending parameters yield improvements for bond bending potential energy surfaces. The new ReaxFF parameters lead to good agreement with density functional theory geometries of small clusters and gold–thiolate nanoparticles. The energies of Au38(SCH3)24 clusters are compared, and the new ReaxFF calculations are also in good agreement with PBE calculations for the isomer orderings. In addition, the relative energies of Au40(SCH3)24 nanoparticles and Au-thiolate SAMs are calculated using the updated parameters. These new ReaxFF parameters will enable the study of the geometries and reactivity of larger gold–thiolate nanoparticles.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>24041237</pmid><doi>10.1021/jp405992m</doi><tpages>9</tpages></addata></record> |
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| source | American Chemical Society Journals |
| subjects | Accuracy Atomic and molecular physics Bending Bonding Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Clusters Density functional theory Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Isomers Mathematical analysis Nanoparticles Physics |
| title | Improved ReaxFF Force Field Parameters for Au–S–C–H Systems |
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