关注：

1) 基本的物理化学原理：电负性、电子亲和力等一些常识;

2) 如何从基本的物理化学原理理解计算结果

Electronic and elastic interactions of impurity atoms with X₄O₈ 

 In principle, He atom has the largest electronegativity in the periodic table of elements. This is unreasonable for describing its electronic interaction with other materials

Thanks to ABY:

Electronic and elastic interactions of impurity atoms with X₄O₈ are supposed to be the two opposite effects on the magnitude of incorporationenergy.

In order to facilitate the understanding of the two effects, we choose electron affinity (E_EA)and atomic radius (r) of impurity atoms for describing electronic and elastic interactions, respectively.

It is worth mentioning that other properties such as electronegativity were selected for representing the electronic interaction.⁵⁹

However, electronegativity is not strictly aproperty of an atom, but rather a property of an atom in a molecule.⁶⁰

It is usually considered to be a transferable property, varying with its chemical environment, or even varying with its definition.⁶¹ 

Particularly,electronegativities are not typically presented for RG atoms, and should be considered meaningless.

 In principle, He atom has the largest electronegativity in the periodic table of elements. This is unreasonable for describing its electronic interaction with other materials.

 In fact, electronaffinity is a property of an atom, characterizing the ability of absorbing electron.

Although electron affinities of RG atoms have not conclusively determined, they are close to zero on quantum mechanical grounds. Considering the impurity atoms considered here are in the solid-state Pu₄O₈,we select the empirically measured covalent radii incrystals of the impurity atoms.^62,63

This is supposed tobe more reasonable regarding the radii of RG atoms mainly due to the fact that the widely used radii of RG atoms are vdW radii and they are no comparability with the covalent radii of non-RG atoms. In Table 1, we give the electronaffinity (E_EA) and the atomic radius (r) of impurity atom X.

Table 1. Atomic Radius (r) and Electron Affinity (E_EA) of Impurity Atom X【参考文献】