Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters
In order to explore novel high-energy and green oxidants, oxygen-rich clusters O4−/0 and O6−/0 were investigated by laser-vaporization source, mass spectrometry and theoretical calculations. Most of the low-lying isomers of On−/0 clusters are polyline structures consisting of O2 and O3 units. With o...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2022-06-01
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| Series: | FirePhysChem |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667134421000468 |
| _version_ | 1797976396189925376 |
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| author | Bin Yang Kewei Ding Taoqi Li Chenxi Qu Luyao Zhu Zhongxue Ge |
| author_facet | Bin Yang Kewei Ding Taoqi Li Chenxi Qu Luyao Zhu Zhongxue Ge |
| author_sort | Bin Yang |
| collection | DOAJ |
| description | In order to explore novel high-energy and green oxidants, oxygen-rich clusters O4−/0 and O6−/0 were investigated by laser-vaporization source, mass spectrometry and theoretical calculations. Most of the low-lying isomers of On−/0 clusters are polyline structures consisting of O2 and O3 units. With one exception, O6, which has a chair-form cyclic structure with D3d symmetry, just like cyclohexane. It has the largest HOMO-LUMO energy gap of the On−/0 (n = 4, 6) clusters. The energy performances of O6 cluster were also estimated, which the density is 2.03 g/cm3, the solid enthalpy of formation is 114.75 kcal/mol, and the theoretical specific impulse (Isp) of H2(L)/O6 cluster is calculated to be 507.78 s. |
| first_indexed | 2024-04-11T04:50:12Z |
| format | Article |
| id | doaj.art-a5657ba5037b446dabaddeef9ce7118b |
| institution | Directory Open Access Journal |
| issn | 2667-1344 |
| language | English |
| last_indexed | 2024-04-11T04:50:12Z |
| publishDate | 2022-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | FirePhysChem |
| spelling | doaj.art-a5657ba5037b446dabaddeef9ce7118b2022-12-27T04:40:42ZengKeAi Communications Co. Ltd.FirePhysChem2667-13442022-06-0122154159Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clustersBin Yang0Kewei Ding1Taoqi Li2Chenxi Qu3Luyao Zhu4Zhongxue Ge5Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China; Corresponding author.Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China; Corresponding author.In order to explore novel high-energy and green oxidants, oxygen-rich clusters O4−/0 and O6−/0 were investigated by laser-vaporization source, mass spectrometry and theoretical calculations. Most of the low-lying isomers of On−/0 clusters are polyline structures consisting of O2 and O3 units. With one exception, O6, which has a chair-form cyclic structure with D3d symmetry, just like cyclohexane. It has the largest HOMO-LUMO energy gap of the On−/0 (n = 4, 6) clusters. The energy performances of O6 cluster were also estimated, which the density is 2.03 g/cm3, the solid enthalpy of formation is 114.75 kcal/mol, and the theoretical specific impulse (Isp) of H2(L)/O6 cluster is calculated to be 507.78 s.http://www.sciencedirect.com/science/article/pii/S2667134421000468OxiderOxygen clustersPropellantMass spectrumTheoretical calculation |
| spellingShingle | Bin Yang Kewei Ding Taoqi Li Chenxi Qu Luyao Zhu Zhongxue Ge Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters FirePhysChem Oxider Oxygen clusters Propellant Mass spectrum Theoretical calculation |
| title | Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters |
| title_full | Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters |
| title_fullStr | Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters |
| title_full_unstemmed | Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters |
| title_short | Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters |
| title_sort | experimental observation and energy performance calculations of potential oxidants o4 0 and o6 0 clusters |
| topic | Oxider Oxygen clusters Propellant Mass spectrum Theoretical calculation |
| url | http://www.sciencedirect.com/science/article/pii/S2667134421000468 |
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