The evolution of the structure of ABC-minimal trees

Abstract

The atom-bond connectivity (ABC) index is a degree-based molecular descriptor that found diverse chemical applications. Characterizing trees with minimum ABC-index remained an elusive open problem even after serious attempts and is considered by some as one of the most intriguing open problems in mathematical chemistry. In this paper, we describe the exact structure of the extremal trees with sufficiently many vertices and we show how their structure evolves when the number of vertices grows. An interesting fact is that their radius is at most~$5$ and that all vertices except for one have degree at most 54. In fact, all but at most $O(1)$ vertices have degree 1, 2, 4, or 53. Let $γ_n = \min\{\abc(T) : T \text{ is a tree of order } n\}$. It is shown that $γ_n = \tfrac{1}{365} \sqrt{\tfrac{1}{53}} \Bigl(1 + 26\sqrt{55} + 156\sqrt{106} \Bigr) n + O(1) \approx 0.67737178\, n + O(1)$.