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• W2313014953 endingPage "5434" @default.
• W2313014953 startingPage "5428" @default.
• W2313014953 abstract "Using density functional theory (DFT) with a generalized gradient approximation for the exchange and correlation potential, we have studied the geometrical structure and electronic properties of NOx (x = 1–3), Li(NO3)x (x = 1,2), Mg(NO3)x (x = 1–3), and Al(NO3)x (x = 1–4) clusters. To validate the accuracy of the DFT-based method, calculations were also performed on small clusters using coupled cluster method with singles and doubles and noniterative inclusion of triples (CCSD(T)). With an electron affinity of 4.03 eV, NO3 behaves as a superhalogen molecule and forms the building block of hyperhalogens when interacting with metal atoms such as Li, Mg, and Al. This is confirmed by calculating the adiabatic detachment energies (ADEs) of Li(NO3)2, Mg(NO3)3, and Al(NO3)4, which are 5.69, 6.64, and 6.42 eV, respectively. We also demonstrate that these hyperhalogens can form salts when counter balanced by a cation such as K." @default.
• W2313014953 created "2016-06-24" @default.
• W2313014953 creator A5004635120 @default.
• W2313014953 creator A5024947740 @default.
• W2313014953 creator A5047510494 @default.
• W2313014953 date "2013-06-21" @default.
• W2313014953 modified "2023-09-27" @default.
• W2313014953 title "Nitrate Superhalogens as Building Blocks of Hypersalts" @default.
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• W2313014953 doi "https://doi.org/10.1021/jp405201r" @default.
• W2313014953 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23750654" @default.
• W2313014953 hasPublicationYear "2013" @default.
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