Density functional theory study of transition metals doped B₈₀ fullerene

Abstract

Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B 80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface ( TM = Sc ), to the inner surface ( TM = Ti and V ) and the center ( TM = Cr , Mn , Fe and Zn ), then to the outer surface ( TM = Co , Ni , Cu , Pd , and Pt ) again with the TM atom varying from Sc to Pt . From the formation energy calculations, we find that doping TM atom can further improve the stability of B 80 fullerene. The magnetic moments of doped V , Cr , Mn , Fe , Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM @ B 80 are usually smaller than that of the pure B 80. Endohedrally doped B 80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn 2- and Fe 2@ B 80. The Mn and Fe atoms carry the residual magnetic moments of ~ 3 μB and 2 μB in the AFM states.

Scandium carbides/cyanides in the boron cage: computational prediction of X@B80(X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)

“…104 The PBE functional has been validated to be much more reliable than many other popular functionals for predicting the energy orders of pure boron clusters, 25 and was widely employed in recent studies on endohedral metalloborofullerenes. 63,[69][70][71]74,75,77 The mixed 6-31G*BLanL2DZ basis set was also often used for metal-doping boron clusters. 57,105,106 All the reported geometries were characterized to be true minima on the potential energy surface by harmonic vibrational frequency analysis at the same theoretical levels.…”

“…56 B 80 has a cage diameter (ca. 58 Indeed, theoretical studies suggested that various mono-metals such as Be 59 and 3d transition metals, [60][61][62][63] and metal clusters such as La 2 , 57 Sc 3 , 64 Sc 3 N, 57,64,65 B@Co 12 and Co 13 66 can be trapped inside B 80 cage. 57 Therefore, it could accommodate various metal atoms and accept electrons from the latter to form stable host-guest complexes.…”

“…57 Therefore, it could accommodate various metal atoms and accept electrons from the latter to form stable host-guest complexes. 58 Indeed, theoretical studies suggested that various mono-metals such as Be 59 and 3d transition metals, [60][61][62][63] and metal clusters such as La 2 , 57 Sc 3 , 64 Sc 3 N, 57,64,65 B@Co 12 and Co 13 66 can be trapped inside the B 80 cage. These novel structures are named endohedral metalloborofullerenes/metalloborospherenes.…”

A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (MxB2n0; x=1,2, n=3,4,5)

“…They found that Co atom doping increased the stability of nanoclusters [ 47 ]. From the DFT investigation, J. Wang and his coworker found that the doping of the TM atom in B80 changed the electronic properties interestingly [ 48 ].…”

Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study

“…10 The introduction of Mo atom into the ZnO material is an elemental reach to refine the properties of the host material. 11 Doping mechanism is the introduction of substitutional impurity by replacing single Zn atom by single Mo atom or single O atom by single Mo atom of the Zn 6 O 6 at any position causes the significant upgrade in optoelectronics successfully. 12,13 The n-type Zn 6 O 6 semiconductor material doping with an element of group VI as Mo, its physical properties can be tuned finely.…”