Endohedral Boron-doped Scandium Clusters BmScn-m+/0 (m= 2–3, n= 3-13): Triangular-Linear Rearrangement of the B3 Dopant
BN Nguyen-Ha, NM Tam, PH My-Phuong… - Dalton …, 2025 - pubs.rsc.org
A theoretical investigation, employing density functional theory with the PBE functional and
the Def2-TZVP basis set, comprehensively explores the geometric and electronic structures …
the Def2-TZVP basis set, comprehensively explores the geometric and electronic structures …