Issue 23, 2016

Chemical bonding and dynamic fluxionality of a B15+ cluster: a nanoscale double-axle tank tread

Abstract

A planar, elongated B15+ cationic cluster is shown to be structurally fluxional and functions as a nanoscale tank tread on the basis of electronic structure calculations, bonding analyses, and molecular dynamics simulations. The outer B11 peripheral ring behaves like a flexible chain gliding around an inner B4 rhombus core, almost freely at the temperature of 500 K. The rotational energy barrier is only 1.37 kcal mol−1 (0.06 eV) at the PBE0/6-311+G* level, further refined to 1.66 kcal mol−1 (0.07 eV) at the single-point CCSD(T)/6-311G*//CCSD/6-311G* level. Two soft vibrational modes of 166.3 and 258.3 cm−1 are associated with the rotation, serving as double engines for the system. Bonding analysis suggests that the “island” electron clouds, both σ and π, between the peripheral ring and inner core flow and shift continuously during the intramolecular rotation, facilitating the dynamic fluxionality of the system with a small rotational barrier. The B15+ cluster, roughly 0.6 nm in dimension, is the first double-axle nanoscale tank tread equipped with two engines, which expands the concepts of molecular wheels, Wankel motors, and molecular tanks.

Graphical abstract: Chemical bonding and dynamic fluxionality of a B15+ cluster: a nanoscale double-axle tank tread

Supplementary files

Article information

Article type
Paper
Submitted
16 Apr 2016
Accepted
16 May 2016
First published
16 May 2016

Phys. Chem. Chem. Phys., 2016,18, 15774-15782

Chemical bonding and dynamic fluxionality of a B15+ cluster: a nanoscale double-axle tank tread

Y. Wang, X. You, Q. Chen, L. Feng, K. Wang, T. Ou, X. Zhao, H. Zhai and S. Li, Phys. Chem. Chem. Phys., 2016, 18, 15774 DOI: 10.1039/C6CP02544G

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