Potential candidates for hyperhalogens: A comparative study of BO2, AlO2, and VO3 species

Recent work has shown that BO2 which is a superhalogen with an electron affinity of 4.46 eV, can be used as building block of a new class of molecules/clusters whose electron affinities can exceed that of BO2. This class of molecules was named hyperhalogens and the concept was illustrated by focusing on Au(BO2)(2). Here we explore other superhalogens besides BO2 to see if they too can be used to form hyperhalogens. We have chosen to focus on AlO2 which is valence isoelectronic with BO2 as well as VO3 which involves a transition metal atom. The results obtained using density functional theory show unexpected behavior: Although AlO2 and VO3 are both superhalogens such as BO2, only Na(BO2)(2) is a hyperhalogen while Na(AlO2)(2) and Na(VO3)(2) are not. The origin of this anomalous result is traced to the large binding energy of the dimers of AlO2 and VO3. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3650238]