Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study

Table 1

Hydride clusters descriptors.

Cluster name		η	χ	ω
	kJ/mol	kJ/mol	kJ/mol	kJ/mol
Mg–(H2)	−	86.74	911.92	605.47
Mg–(H2)2		118.09	376.75	601.00
Mg2Ni(H2)2		190.48	383.88	386.83

.: total electronic energy, η: hardness, χ: electronegativity, ω: electrophilicity.