Metal-nitrogen-hydrogen systems

The interstitial structures comprise the compounds of certain metallic elements, notably the transition metals and those of the lanthanide and actinide series, with the four non-metallic elements hydrogen, boron, carbon and nitrogen. In chapter 8 we discussed the structures of a number of hydrides, borides, carbides and nitrides of the most electropositive metals, and these we found to be typical salt-like compounds with a definite composition and with physical properties entirely different from those of the constituent elements they are generally transparent to light and poor conductors of electricity. The systems now to be considered are strikingly different. They resemble... 

Little is known about the mechanisms of the reactions. In some cases intermediates containing metal-hydrogen systems may be important. It is clear that low oxidation states of the metals are required and it is highly probable that in this state the metals react with molecular nitrogen forming metal-nitrogen complexes as intermediates. 

Of particular interest in this work is the use of ab initio data sets to fit empirical potential parameters to be used in molecular dynamics (MD) simulations. ReaxFF is a transferable reactive force field designed by van Duin et al. [6] to cover a wide range of elements in the periodic table including very successful predictions of a variety of hydrocarbon molecular structures. ReaxFF was also developed for boron/ nitrogen/hydrogen [7], silicon/silica systems [8], and transition metal complexes [9]... 

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