Cover Image, Volume 37, Issue 10

On page 886 (DOI: 10.1002/jcc.24287 ) Y. Ohta simulates the formation process of a BN cage cluster at 2000 K using a QM/MD method based on the density‐functional tight‐binding approach. 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. Spontaneous atomic rearrangement and sporadic N 2 dissociation lead to the construction of a BN alternating sp 2 single‐shelled structure. Continual atomic rearrangement and 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.