Infinite Systems from Surfaces to the Solid State of Gold

Calculations on Infinite Systems from Surfaces to the Solid State of Gold 

A list of recent solid-state calculations is given in Refs. [43-45]. We mention only a few of the most recent results discussing relativistic effects. Christensen and Kolar revealed very large relativistic effects in electronic band structure calculations for CsAu 

The chemistry of superheavy elements has made some considerable progress in the last decade [457]. As the recently synthesized elements with nuclear charge 112 (eka-Hg), 114 (eka-Pb) and 118 (eka-Rn) are predicted to be chemically quite inert [458], experiments on these elements focus on adsorption studies on metal surfaces like gold [459]. DFT calculations predict that the equilibrium adsorption temperature for element 112 is predicted 100 °C below that of Hg, and the reactivity of element 112 is expected to be somewhere between those of Hg and Rn [460, 461]. This is somewhat in contradiction to recent experiments [459], and DFT may not be able to simulate accurately the physisorption of element 112 on gold. More accurate wavefunction based methods are needed to clarify this situation. Similar experiments are planned for element 114. 

We were only able to skim through the many applications of the computational chemistry of gold in inorganic, organometallic, and physical chemistry, and in 

This work was supported by the Marsden Fund managed by the Royal Society of New Zealand. Our thanks go to Detlev Figgen, Behnam Assadollahzadeh, Reuben Brown, Jon K. Laerdahl and Pekka Pyykko for helpful discussions and suggestions, and to Wojciech Grochala for letting us know in advance of the solid state results for gold fluoride. We do not claim that our review is comprehensive, and we apologize from possible omissions of any related and important work. A more complete list of references can be found in Pyykko s work [43-45]. 

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