Structural and electronic properties of Gd@C60: All-electron relativistic total-energy study

Lü, Jing; Mei, W.; Gao, Yi; Zeng, Xiao Cheng; Jing, Mingwei; Li, Guangping; Sabirianov, Renat; Gao, Zhengxiang; You, Long; Xu, Jingyi; Yu, Dapeng; Ye, Hengqiang

doi:10.1016/j.cplett.2006.04.098

Cited by 42 publications

(39 citation statements)

References 18 publications

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“…This happens due to the redistribution of electrons in energy levels as a result of addition of metal atoms. The orbital hybridization between endo atoms and fullerene is a common character in metallo fullerenes [72]. We have also calculated the ionization potential and electron affinity for both endofullerenes.…”

Section: Electronic Propertiesmentioning

confidence: 99%

DFT study of Cu and Ag clusters inside C60

Dhiman

Kumar

Dharamvir

2015

Journal of Molecular Structure

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Section: Electronic Propertiesmentioning

confidence: 99%

DFT study of Cu and Ag clusters inside C60

Dhiman

Kumar

Dharamvir

2015

Journal of Molecular Structure

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“…Natural population analysis shows that 2.43e out of 3 leave the Gd atom in Gd@C60 rendering a dipole moment of about 2Db. [7]. As a result, the electrostatic potential is not uniform throughout the molecule.…”

Section: Theorymentioning

confidence: 99%

Nonvolatile Two-Terminal Molecular Memory

et al. 2006

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We propose a nonvolatile two-terminal memory device with two resistance states based on the molecular tunnel junctions. This tunnel junction is composed of one or a few monolayers of polar molecules sandwiched between two electrodes made of materials with different screening length. As a prototype model system we study a rare earth endohedral metallofullerene molecule with reversible dipole moment sandwiched between metal and semiconducting electrodes, forming a double barrier junction. We use the Thomas-Fermi model to calculate the potential profile across the device. Calculated tunneling conductance through the proposed structure changes by order of magnitude upon the reversal of the dipole orientation (due to the applied voltage). This effect originates from the difference in potential profiles seen by tunneling electrons for two opposite dipole orientations.

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“…In the past several years, some work has been done on doping C 60 and C 82 using alkali, transition, and rareearth metals [4][5][6][7][8][9][10][11][12] because of their valence level structures, such as ns, ͑n −1͒d, and ͑n −2͒f, which may exhibit different spin configurations. During endohedral doping, the fullerene functions as a protective screen and the properties of the dopant remain intact, for example, Gd@C 60 and Gd 3 N@C 80 ͑Refs.…”

Section: Introductionmentioning

confidence: 99%

Electronic and magnetic properties of endohedrally doped fullerene Mn@C60: A total energy study

Sabirianov

Lü

et al. 2008

The Journal of Chemical Physics

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We perform total energy calculations on a manganese atom encapsulated inside a C 60 cage using density functional theory with the generalized gradient approximation through three optimization schemes and along four paths inside the cage. We find that when Mn is located in the central region, its electronic and magnetic properties are not exactly the same as those of a free Mn atom due to weak coupling between Mn and the cage. As Mn is shifted toward to the edge, the total energy and spin start to change significantly when Mn is situated about one-third of the way between the cage center and edge, and the total energy reaches a local minimum. Finally the interaction between Mn and the cage turns repulsive as Mn approaches the edge. We also find that, along the lowest energy path, there exist three consecutive local energy minima and each of these has a different spin M. The ground state has the lowest M = 3, Mn is located about 1.6 Å away from the cage center, and the binding energy is 0.08 eV. We attribute the decrease in total energy and spin to Mn and C hybridization.

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Structural and electronic properties of Gd@C60: All-electron relativistic total-energy study

Cited by 42 publications

References 18 publications

DFT study of Cu and Ag clusters inside C60

DFT study of Cu and Ag clusters inside C60

Nonvolatile Two-Terminal Molecular Memory

Electronic and magnetic properties of endohedrally doped fullerene Mn@C60: A total energy study

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