Display Settings:   Send to:  Choose Destination J Am Chem Soc.
2012 Nov 14;134(45):18599-605. doi: 10.1021/ja308490a. Epub 2012
Nov 2.  Predicted lithium-boron compounds under high pressure.
State Key Laboratory of Superhard Materials, Jilin University,
Changchun, People's Republic of China.   High pressure can
fundamentally alter the bonding patterns of light elements and
their compounds, leading to the unexpected formation of
materials with unusual chemical and physical properties. Using
an unbiased structure search method based on particle-swarm
optimization algorithms in combination with density functional
theory calculations, we investigate the phase stabilities and
structural changes of various Li-B systems on the Li-rich regime
under high pressures. We identify the formation of four
stoichiometric lithium borides (Li(3)B(2), Li(2)B, Li(4)B, and
Li(6)B) having unforeseen structural features that might be
experimentally synthesizable over a wide range of pressures.
Strikingly, it is found that the B-B