Eric Switzer

A closer look at how symmetry constraints and the spin–orbit coupling shape the electronic structure of Bi (111)

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Fully relativistic density-functional-theory calculations of Bi(111) thin films are analyzed to revisit their two metallic surface-states branches. We first contrast these metallic branches with surface states arising at gaps in the valence band opened by the spin–orbit coupling (SOC). We find that the two metallic branches along Γ𝑀― do not overlap with the bulk band at the … Read more

Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition

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A mononuclear complex [Fe(tBu2qsal)2] has been obtained by a reaction between an Fe(II) precursor salt and a tridentate ligand 2,4-di(tert-butyl)-6-((quinoline-8-ylimino)methyl)phenol (tBu2qsalH) in the presence of triethylamine. The complex exhibits a hysteretic spin transition at 117 K upon cooling and 129 K upon warming, as well as light-induced excited spin-state trapping at lower temperatures. Although the … Read more

On stabilizing spin crossover molecule [Fe(tBu2qsal)2] on suitable supports: insights from ab initio studies

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Au(111) is one of the substrates often used for supporting spin crossover (SCO) molecules, partly because of its inertness and partly because it is conducting. Using density functional theory based calculations of [Fe(tBu2qsal)2] SCO molecules adsorbed on the Au(111) surface, we show that while Au(111) may not be a suitable support for the molecule, it … Read more