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Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations
Author(s) -
Ohta Y.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24287
Subject(s) - molecular dynamics , fullerene , boron , tight binding , cluster (spacecraft) , chemical physics , computational chemistry , mechanism (biology) , density functional theory , chemistry , physics , electronic structure , computer science , organic chemistry , quantum mechanics , programming language
We simulate the formation of a BN fullerene from an amorphous B cluster at 2000 K by quantum mechanical molecular dynamics based on the density‐functional tight‐binding method. We run 30 trajectories 200 ps in length, where N atoms are supplied around the target cluster, which is initially an amorphous B 36 cluster. Most of the incident N atoms are promptly incorporated into the target cluster to form B‐N‐B bridges or NB 3 pyramidal local substructures. BN fullerene formation is initiated by alternating BN ring condensation. Spontaneous atomic rearrangement and N 2 dissociation lead to the construction of an sp 2 single‐shelled structure, during which the BN cluster undergoes a transition from a liquid‐like to a solid‐like state. Continual atomic rearrangement and sporadic N 2 dissociation decrease the number of defective rings in the BN cluster and increase the number of six‐membered rings, forming a more regular shell structure. The number of four‐membered rings tends to remain constant, and contributes to more ordered isolated‐tetragon‐rule ring placement. © 2016 Wiley Periodicals, Inc.