Dynamic Mg2B8 Cluster: A Nanoscale Compass

• Published in: Chemistry, an Asian journal Vol. 12; no. 22; pp. 2899 - 2903
• Main Authors: Wang, Ying‐Jin, Feng, Lin‐Yan, Guo, Jin‐Chang, Zhai, Hua‐Jin
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 16.11.2017
• Subjects: Boron; boron-based clusters; chemical bonding; Chemical bonds; Chemistry; Clusters; COMPASS (programming language); Computer simulation; Dilution; Ionic interactions; Molecular dynamics; Molecular structure; nanoscale compass; structural fluxionality

Boron‐based binary cluster Mg2B8 is shown to adopt a compass‐like structure via computational global searches, featuring an Mg2 dimer as the needle and a disk‐shaped B8 molecular wheel as baseplate. The nanocompass has a diameter of 0.35 nm. Born–Oppenheimer molecular dynamics simulations indicate t...