Ab-initio crystal structure prediction. A case study: NaBH4

作者：Caputo Riccarda^*; Tekin Adem

来源：Journal of Solid State Chemistry, 2011, 184(7): 1622-1630.

DOI：10.1016/j.jssc.2011.05.006

• NaBH4
• Crystal structure prediction
• Global optimizations
• Simulated annealing
• Density functional theory

Crystal structure prediction from first principles is still one of the most challenging and interesting issue in condensed matter science, we explored the potential energy surface of NaBH4 by a combined ab-initio approach, based on global structure optimizations and quantum chemistry. In particular, we used simulated annealing (SA) and density functional theory (DFT) calculations. The methodology enabled the identification of several local minima, of which the global minimum corresponded to the tetragonal ground-state structure (P4(2)/nmc), and the prediction of higher energy stable structures, among them a monoclinic (Pm) one was identified to be 22.75 kJ/mol above the ground-state at T=298 K. In between, orthorhombic and cubic structures were recovered, in particular those with Pnma and F $(4) over bar $ 3m symmetries.

• 出版日期2011-7