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Glassy clusters: Relations between their dynamics and characteristic features of their energy landscape
Sandip De, Bastian Schaefer, Ali Sadeghi +3
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) o…
Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
Maximilian Amsler, Silvana Botti, Miguel A. L. Marques +1
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the α-boron (111) s…
First-principles predicted low-energy structures of NaSc(BH4)4
Tran Doan Huan, Maximilian Amsler, Silvana Botti +2
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH) crystallizes in the crystallographic space group where…
Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr, Pascal Pochet, Maximilian Amsler +4
We present novel structural motifs for boron-carbon nano-cages of the stochiometries B12C48 and B12C50, based on first principle calculations. These configurations are distinct fro…
Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures
Tran Doan Huan, Maximilian Amsler, Riccardo Sabatini +5
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH), LiZn(BH), NaZn(BH)…
Metrics for measuring distances in configuration spaces
Ali Sadeghi, S. Alireza Ghasemi, Bastian Schaefer +3
In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The…