“…Recently, two new adamantane-derived nanothreads (ANTs) are successfully synthesized from diamantane-4,9-dicarboxylic acid and the bridgehead-halogenated diamantane molecule based on nanotemplate reaction. , Balaban et al extensively studied diamondoids from adamantane-derived molecules based on connectivity patterns. ,− Adamantane has two types of carbon atoms; six secondary carbon atoms connected to each other by four tertiary carbon atoms. Thus, the possible connectivity patterns would lead to four major varieties: (i) C–C bond-connected, (ii) atom-shared, (iii) edge-shared, and (iv) face-fused NTs. , Here, we have studied these varieties and compared with the reported stable BNTs using the density functional theory (DFT). A selection is made among the many possibilities by avoiding structures with obvious strong repulsive nonbonded interactions (Figure ).…”