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B 13 + is a Tri‐Spoke Wheel: A New Revelation through Electronic Structure Analysis
Author(s) -
Ghosh Sourav Ranjan,
Jana Atish Dipankar
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904229
Subject(s) - delocalized electron , cluster (spacecraft) , electron localization function , atomic physics , crystallography , chemistry , atom (system on chip) , electron , ring (chemistry) , physics , electron density , topology (electrical circuits) , mathematics , combinatorics , quantum mechanics , computer science , organic chemistry , embedded system , programming language
B 13 + cluster has drawn considerable attention of the scientific community due to its promising molecular motor behaviour where the outer ring of ten boron atoms freely rotates around a triangular core. During this rotor action, the cluster undergoes successive transformation between a transition state (TS) and a global minimum energy state (GS). The electron density distribution analysis reveals that the core is connected to the periphery at three regions by concentrated high electron density paths making the topology of the cluster analogous to that of a tri‐spoke wheel. Also the periphery and core act as two quasi‐independent entities. The pathway of inter conversion between TS and GS has been studied through surface electron density distribution, atomic connectivity index (CI), Fuzzy bond order (FBO), electron localization function (ELF), atom in molecules (AIM) analysis. The electron localization function (ELF) analysis has revealed that electron in GS is more globally delocalized compared to TS making it more stable.