Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284, USA.
J Chem Phys. 2011 Oct 14;135(14):144305. doi: 10.1063/1.3650238.
Recent work has shown that BO(2) 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 BO(2). This class of molecules was named hyperhalogens and the concept was illustrated by focusing on Au(BO(2))(2). Here we explore other superhalogens besides BO(2) to see if they too can be used to form hyperhalogens. We have chosen to focus on AlO(2) which is valence isoelectronic with BO(2) as well as VO(3) which involves a transition metal atom. The results obtained using density functional theory show unexpected behavior: Although AlO(2) and VO(3) are both superhalogens such as BO(2), only Na(BO(2))(2) is a hyperhalogen while Na(AlO(2))(2) and Na(VO(3))(2) are not. The origin of this anomalous result is traced to the large binding energy of the dimers of AlO(2) and VO(3).
最近的研究表明，具有 4.46eV 电子亲和能的 BO(2) 可以作为一种新型分子/团簇的构建块，其电子亲和能可以超过 BO(2)。这类分子被命名为超卤族，这一概念通过聚焦于 Au(BO(2))(2) 得到了说明。在这里，我们探索了除 BO(2) 以外的其他超卤族，以了解它们是否也可以用于形成超卤族。我们选择了与 BO(2) 价电子等电子的 AlO(2) 和涉及过渡金属原子的 VO(3) 作为研究对象。使用密度泛函理论得到的结果显示出出人意料的行为：尽管 AlO(2) 和 VO(3) 都是像 BO(2) 这样的超卤族，但只有 Na(BO(2))(2) 是超卤族，而 Na(AlO(2))(2) 和 Na(VO(3))(2) 则不是。这种异常结果的起源可以追溯到 AlO(2) 和 VO(3) 二聚体的大结合能。
