Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2. Issue 16 (3rd April 2019)

• Record Type: Journal Article
• Authors: Tam, Nguyen Minh; Duong, Long Van; Pham, Hung Tan; Nguyen, Minh Tho; Pham-Ho, My Phuong
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 16(2019)
• Page Start: 8365
• Page End: 8375
• Publication Date: 2019-04-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp00762h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters B n Ni m with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations. Abstract : A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters B n Ni m with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations. Calculated results indicate that for n < 14, B n Ni m structures are generally formed by capping Ni atom(s) on the edge or the surface of the pure boron B n frameworks. From n = 14, the Ni dopants exert stronger effects in such a way that the most stable isomers B n Ni m adopt the shape of the related double ring tubular boron structures. With n ≥ 20, the B n double ring appears to possess a large enough volume to entirely enclose the Ni2 dimer. The B14 Ni and B22 Ni2 turn out to be remarkable species with enhanced thermodynamic stability with larger average binding energies along with surprising geometric structures. Their higher thermodynamic stability can be understood in terms of the MO energy levels predicted by a hollow cylinder model, and other electronic properties. The (2 0 2)-orbital derived from the model of particle in a hollow cylinder appears to play a key role in the stabilization of the boron double ring.