ELECTRONIC STRUCTURES OF ENDOHEDRAL Sr@C60, Ba@C60, Fe@C60 and Mn@C60

1999 ◽  
Vol 13 (03n04) ◽  
pp. 97-101 ◽  
Author(s):  
JING LU ◽  
LIXIN GE ◽  
XINWEI ZHANG ◽  
XIANGENG ZHAO
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Oxidation Number ◽  
Endohedral Fullerenes ◽  
Valence Electrons ◽  
Local Density Functional

Discrete-variational local density functional calculations on endoheral Sr @ C 60, Ba @ C 60, Fe @ C 60 and Mn @ C 60 are performed. The Sr (5s2) and Ba (6s2) atoms denote their two s valence electrons to the C 60 cage, described as [Formula: see text] and [Formula: see text]. The Fe (3d64s2) and Mn (3d54s2) atom are in only +1 valence, rather small oxidation number. The electron affinities and ionization potentials of the four endohedral fullerenes are given.

ELECTRONIC PROPERTIES OF HETEROFULLERENES C59X (X=Si, O AND Be)

2000 ◽  
Vol 14 (01) ◽  
pp. 23-29 ◽  
Author(s):  
JING LU ◽  
XINWEI ZHANG ◽  
XIANGENG ZHAO
Keyword(s):  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Electron Affinities ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital ◽  
Local Density Functional ◽  
Silicon Oxygen

It has been found in earlier calculations that by replacing one C atom with one N atom, one electron is doped in the lowest unoccupied molecular orbital (LUMO) of C60 while by replacing with one B atom, one hole is doped in the highest occupied molecular orbital (HOMO) of C60. In this paper, we have performed discrete-variational local density functional calculations on single silicon, oxygen and beryllium-substituted heterofullerenes. No carrier is doped in the C60-derived orbitals upon Si substitution except for the reduced LUMO–HOMO gap. Two electrons are doped in the LUMO of C60 upon O substitution and instead, two holes are doped in the HOMO of C60 upon Be substitution. Ionization potentials and electron affinities can be altered dramatically by substitution and in general, C60 becomes more reactive upon substitution.

Theory for New Carbon-Based Materials

1992 ◽  
Vol 270 ◽  
Author(s):  
D.W. Brenner ◽  
R.C. Mowrey ◽  
J. W. Mintmire ◽  
J.A. Harrison ◽  
D.H. Robertson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structures ◽  
Strain Energy ◽  
Density Functional ◽  
Local Density ◽  
Photoelectron Spectra ◽  
Cluster Calculations ◽  
Local Density Functional ◽  
Dynamics Simulations ◽  
Cohesive Energies

ABSTRACTWe review results of our local-density-functional-based cluster calculations and molecular dynamics simulations of fullerenes and related structures. These include predictions of cohesive energies, electronic structures, and photoelectron spectra for a number of pure and chemically substituted fullerenes, studies of the resilience of C60 under severe compression and during surface collisions, simulations of the trapping of Hein the interior of C60, predictions of the strain energy, electronic and elastic properties of graphitic tubules, and simulations of the folding and curling of graphitic ribbons.

Local-density-functional calculations of the vacancy-oxygen center in Ge

2007 ◽  
Vol 75 (11) ◽  
Author(s):  
A. Carvalho ◽  
R. Jones ◽  
J. Coutinho ◽  
V. J. B. Torres ◽  
S. Öberg ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Oxygen Center ◽  
Local Density Functional

Local-density-functional calculations of the energy of atoms

1997 ◽  
Vol 55 (1) ◽  
pp. 191-199 ◽  
Author(s):  
Svetlana Kotochigova ◽  
Zachary H. Levine ◽  
Eric L. Shirley ◽  
M. D. Stiles ◽  
Charles W. Clark
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Local Density Functional
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