Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide
Amorphous silicon oxycarbide (SiOC) is of great technological interest. However, its atomic-level structure is not well understood. Using density functional theory calculations, we show that the clustering tendency of C atoms in SiOC is extremely sensitive to hydrogen (H): without H, the C-C interac...
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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Nature Publishing Group
2015
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| Online Access: | http://hdl.handle.net/1721.1/100532 https://orcid.org/0000-0002-6832-1068 https://orcid.org/0000-0003-3949-0441 |
| _version_ | 1826194546039455744 |
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| author | Ding, Hepeng Demkowicz, Michael J. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Ding, Hepeng Demkowicz, Michael J. |
| author_sort | Ding, Hepeng |
| collection | MIT |
| description | Amorphous silicon oxycarbide (SiOC) is of great technological interest. However, its atomic-level structure is not well understood. Using density functional theory calculations, we show that the clustering tendency of C atoms in SiOC is extremely sensitive to hydrogen (H): without H, the C-C interaction is attractive, leading to enrichment of aggregated SiC[subscript 4] tetrahedral units; with hydrogen, the C-C interaction is repulsive, leading to enrichment of randomly distributed SiCO[subscript 3] tetrahedral units. Our results suggest that conflicting experimental characterizations of C distributions may be due to differing amounts of H present in the samples investigated. Our work also opens a path for tailoring the properties of SiOC by using the total H content to control the C distribution. |
| first_indexed | 2024-09-23T09:57:44Z |
| format | Article |
| id | mit-1721.1/100532 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:57:44Z |
| publishDate | 2015 |
| publisher | Nature Publishing Group |
| record_format | dspace |
| spelling | mit-1721.1/1005322022-09-26T14:52:44Z Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide Ding, Hepeng Demkowicz, Michael J. Massachusetts Institute of Technology. Department of Materials Science and Engineering Ding, Hepeng Demkowicz, Michael J. Amorphous silicon oxycarbide (SiOC) is of great technological interest. However, its atomic-level structure is not well understood. Using density functional theory calculations, we show that the clustering tendency of C atoms in SiOC is extremely sensitive to hydrogen (H): without H, the C-C interaction is attractive, leading to enrichment of aggregated SiC[subscript 4] tetrahedral units; with hydrogen, the C-C interaction is repulsive, leading to enrichment of randomly distributed SiCO[subscript 3] tetrahedral units. Our results suggest that conflicting experimental characterizations of C distributions may be due to differing amounts of H present in the samples investigated. Our work also opens a path for tailoring the properties of SiOC by using the total H content to control the C distribution. United States. Dept. of Energy. Office of Nuclear Energy (Nuclear Energy Enabling Technologies, Reactor Materials Program Contract DE-NE0000533) 2015-12-28T14:44:05Z 2015-12-28T14:44:05Z 2015-08 2015-05 Article http://purl.org/eprint/type/JournalArticle 2045-2322 http://hdl.handle.net/1721.1/100532 Ding, Hepeng, and Michael J. Demkowicz. “Hydrogen Reverses the Clustering Tendency of Carbon in Amorphous Silicon Oxycarbide.” Scientific Reports 5 (August 13, 2015): 13051. https://orcid.org/0000-0002-6832-1068 https://orcid.org/0000-0003-3949-0441 en_US http://dx.doi.org/10.1038/srep13051 Scientific Reports Creative Commons Attribution http://creativecommons.org/licenses/by/4.0/ application/pdf Nature Publishing Group Nature Publishing Group |
| spellingShingle | Ding, Hepeng Demkowicz, Michael J. Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| title | Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| title_full | Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| title_fullStr | Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| title_full_unstemmed | Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| title_short | Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| title_sort | hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide |
| url | http://hdl.handle.net/1721.1/100532 https://orcid.org/0000-0002-6832-1068 https://orcid.org/0000-0003-3949-0441 |
| work_keys_str_mv | AT dinghepeng hydrogenreversestheclusteringtendencyofcarboninamorphoussiliconoxycarbide AT demkowiczmichaelj hydrogenreversestheclusteringtendencyofcarboninamorphoussiliconoxycarbide |