J. Am. Chem. Soc. 137, 3631–3637 (2015)
Now, Miao and Hoffmann have carried out theoretical studies on a number of materials at high pressures to examine the behaviour of ISQs and compare them with 'real' atoms and molecules. By calculating electron density in double hexagonal close-packed sodium and hexagonal magnesium, at 300 and 800 GPa respectively, they show that ISQs can behave analogously to anions — for instance, the sodium high-pressure electride carries a charge in the interstitial spaces very close to that on the sulfur atoms in Na2S at high pressure. They can also interact with each other by forming metal-like bonding: the model for the magnesium high-pressure electride shows planes of delocalized electron density.
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