Structure and bonding features of Ae6Mg7H26 (Ae=Sr, Ba) with complex polyhedrons: First-principles calculations

摘要: Abstract Structure and bonding features of hydride Ae 6 Mg 7 H 26 (Ae = Sr, Ba) were investigated by first principles calculations. The Ba–H distance in Ba is longer relative to the Sr–H Sr , while Ba-containing polyhedron with higher symmetry high coordination numbers possesses stability reflected more negative formation enthalpy obtained for . Hydrogen release from would be easier. electronic structures indicate that exhibits non-metallic properties valence band primarily dominated H–s electrons. chemical bonds exhibit primary covalent feature definite ionic component, obvious than Sr–H. These reveal underlying mechanism structure Ba).