Nitrogen constitutes 78% of the earth atmosphere and is one of the most abundant elements in nature. In the solid state it exists as a molecular crystal made of N2 molecules characterized by a very strong triple bond but held together by weak van der Waals forces. Under extreme pressure and temperature conditions, nitrogen was found to transform to the cubic gauche (cg-N) polymeric phase. In this work, a first prediction for the existence of a molecular phase of nitrogen made of N8 molecules is made. The electronic structure of the solid is analyzed and it is found that the interactions that bind the molecules together are weak dispersion forces with some electrostatic contribution. The predicted solid is found to be more stable than the cg-N phase from even at ambient pressure and up to 20 GPa. The structure and properties of the N?8 crystal are analyzed and a possible preparation strategy is suggested.

Theoretical prediction of crystalline N<sub>?8</sub>

247th National Meeting (2014)

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Theoretical prediction of crystalline N?8

Theoretical prediction of crystalline N_?8