Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters
Bin Yang,
Kewei Ding,
Taoqi Li,
Chenxi Qu,
Luyao Zhu,
Zhongxue Ge
Affiliations
Bin Yang
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China
Kewei Ding
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China; Corresponding author.
Taoqi Li
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China
Chenxi Qu
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China
Luyao Zhu
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China
Zhongxue Ge
Xi'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.
