Ab initio search for global minimum structures of neutral and anionic B4H4 clusters

作者：Olson Jared K; Boldyrev Alexander I^*

来源：Chemical Physics, 2011, 379(1-3): 1-5.

DOI：10.1016/j.chemphys.2010.09.012

• Borohyride clusters
• Ab initio calculations
• Chemical bonding
• Hydrogen storage

Potential energy surfaces of neutral and anionic B4H4 clusters were sampled using a Coalescence Kick method. A diverse set of global minimum structures and low-lying isomers was found for the studied clusters. Theoretical vertical electron detachment energies were calculated for the two lowest isomers of B4H4-, which could help to assign them in the future experimentally observed photoelectron spectra of the anion. Chemical bonding analysis for the global minimum structures and low-lying isomers of B4H4 and B4H4- was performed using the Adaptive Natural Density Partitioning method.

• 出版日期2011-1-24