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Dynamic Mg 2 B 8 Cluster: A Nanoscale Compass
Author(s) -
Wang YingJin,
Feng LinYan,
Guo JinChang,
Zhai HuaJin
Publication year - 2017
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201701310
Subject(s) - cluster (spacecraft) , compass , molecular dynamics , crystallography , delocalized electron , dimer , chemical physics , molecular physics , materials science , chemistry , physics , computational chemistry , nuclear magnetic resonance , organic chemistry , quantum mechanics , computer science , programming language
Boron‐based binary cluster Mg 2 B 8 is shown to adopt a compass‐like structure via computational global searches, featuring an Mg 2 dimer as the needle and a disk‐shaped B 8 molecular wheel as baseplate. The nanocompass has a diameter of 0.35 nm. Born–Oppenheimer molecular dynamics simulations indicate that Mg 2 B 8 is structurally fluxional with the needle rotating freely on the baseplate, analogous to a functioning compass. The dynamics is readily initiated via a ultrasoft vibrational mode. The rotational barrier is only 0.1 kcal mol −1 at the single‐point CCSD(T) level. Chemical bonding analysis suggests that the cluster compass can be formulated as [Mg 2 ] 2+ [B 8 ] 2− ; that is, the baseplate and the needle are held together primarily through ionic interactions. The baseplate is doubly aromatic with π and σ sextets. The bonding pattern provides a dilute, continuous, and delocalized electron cloud, which underlies the dynamics of the nanocompass.