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Density functional theory study of transition metals doped B80 fullerene

Tutkimustuotosvertaisarvioitu

Standard

Density functional theory study of transition metals doped B80 fullerene. / Wang, Jianguang; Ma, Li; Liang, Yanhua; Gao, Meiling; Wang, Guanghou.

julkaisussa: Journal of Theoretical and Computational Chemistry, Vuosikerta 13, Nro 6, 1450050, 22.09.2014.

Tutkimustuotosvertaisarvioitu

Harvard

Wang, J, Ma, L, Liang, Y, Gao, M & Wang, G 2014, 'Density functional theory study of transition metals doped B80 fullerene', Journal of Theoretical and Computational Chemistry, Vuosikerta. 13, Nro 6, 1450050. https://doi.org/10.1142/S0219633614500503

APA

Wang, J., Ma, L., Liang, Y., Gao, M., & Wang, G. (2014). Density functional theory study of transition metals doped B80 fullerene. Journal of Theoretical and Computational Chemistry, 13(6), [1450050]. https://doi.org/10.1142/S0219633614500503

Vancouver

Wang J, Ma L, Liang Y, Gao M, Wang G. Density functional theory study of transition metals doped B80 fullerene. Journal of Theoretical and Computational Chemistry. 2014 syys 22;13(6). 1450050. https://doi.org/10.1142/S0219633614500503

Author

Wang, Jianguang ; Ma, Li ; Liang, Yanhua ; Gao, Meiling ; Wang, Guanghou. / Density functional theory study of transition metals doped B80 fullerene. Julkaisussa: Journal of Theoretical and Computational Chemistry. 2014 ; Vuosikerta 13, Nro 6.

Bibtex - Lataa

@article{a40a8a877f71405398302f20c04b484c,
title = "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 B80 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 B80 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@B80 are usually smaller than that of the pure B80. Endohedrally doped B80 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 Mn2- and Fe2@B80. The Mn and Fe atoms carry the residual magnetic moments of ∼ 3 μB and 2 μB in the AFM states.",
keywords = "B<inf>80</inf> fullerene, density functional theory, doped, Transition metal",
author = "Jianguang Wang and Li Ma and Yanhua Liang and Meiling Gao and Guanghou Wang",
year = "2014",
month = "9",
day = "22",
doi = "10.1142/S0219633614500503",
language = "English",
volume = "13",
journal = "Journal of Theoretical and Computational Chemistry",
issn = "0219-6336",
publisher = "World Scientific Publishing",
number = "6",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - Density functional theory study of transition metals doped B80 fullerene

AU - Wang, Jianguang

AU - Ma, Li

AU - Liang, Yanhua

AU - Gao, Meiling

AU - Wang, Guanghou

PY - 2014/9/22

Y1 - 2014/9/22

N2 - Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B80 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 B80 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@B80 are usually smaller than that of the pure B80. Endohedrally doped B80 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 Mn2- and Fe2@B80. The Mn and Fe atoms carry the residual magnetic moments of ∼ 3 μB and 2 μB in the AFM states.

AB - Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B80 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 B80 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@B80 are usually smaller than that of the pure B80. Endohedrally doped B80 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 Mn2- and Fe2@B80. The Mn and Fe atoms carry the residual magnetic moments of ∼ 3 μB and 2 μB in the AFM states.

KW - B<inf>80</inf> fullerene

KW - density functional theory

KW - doped

KW - Transition metal

UR - http://www.scopus.com/inward/record.url?scp=84929575039&partnerID=8YFLogxK

U2 - 10.1142/S0219633614500503

DO - 10.1142/S0219633614500503

M3 - Article

VL - 13

JO - Journal of Theoretical and Computational Chemistry

JF - Journal of Theoretical and Computational Chemistry

SN - 0219-6336

IS - 6

M1 - 1450050

ER -