The addition of metals in ammonia solution form metal ammonia complexes surrounded by solvated electrons. The saturation of these solutions with metals generates a non-typical form of metalloid materials called liquid or expanded metals. These constitute of a grid of positively charged metal ammonia complexes and free electrons moving around them. In our group we investigate the electronic structure of these building metal ammonia units. These complexes form solvated electron precursors (SEPs) involving displacement of inner metal electrons to diffuse, peripheral super-atomic orbitals. Low-lying excited states of these complexes involve population of the 1s, 1p, and 1d outer orbitals. Currently, the ground and excited states of transition metal-ammonia complexes of X(NH3)60,1+ (X = Zr, Nb, Cr, Mo) are investigated with ab initio electronic structure theory. This work builds upon previous studies to identify the effect of the transition metal identity- illustrating a periodic trend in the electronic and chemical structures of these complexes. Further work investigates the use of polydentate amine ligands such as diethyl amine to stabilize the formation of SEPs.

Transition-metal solvated-electron precursors- a study of the electronic structure and periodic trends of early transition-metal ammonia complexes

ACS Spring Meeting 2021

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