Structures and potential superconductivity in at high pressure: en route to "metallic hydrogen".
A way to circumvent the high pressures needed to metallize hydrogen is to "precompress" it in hydrogen-rich molecules, a strategy probed theoretically for silane. We show that phases with tetrahedral SiH4 molecules should undergo phase transitions with sixfold- and eightfold-coordinate Si appearing above 25 GPa. The most stable structure found can be metallized at under a megabar and at a compression close to the prediction of Goldhammer-Herzfeld criterion. According to a BCS-like estimate, metallic silane should be a high-temperature superconductor.
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.
Ji
J
Feng
Wojciech
W
Grochala
Tomasz
T
Jaroń
Roald
R
Hoffmann
Aitor
A
Bergara
N W
NW
Ashcroft