Effect of atomic-scale defects on the low-energy electronic structure of graphene: Perturbation theory and local-density-functional calculations

2008 ◽  
Vol 77 (11) ◽  
Author(s):  
Joongoo Kang ◽  
Junhyeok Bang ◽  
Byungki Ryu ◽  
K. J. Chang
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Low Energy ◽  
Atomic Scale ◽  
Local Density Functional

Calculation of the Stability and the Polarizability of Isolated Fullerene Molecules as a Function of Charge State

1992 ◽  
Vol 270 ◽  
Author(s):  
Andrew A. Quong ◽  
Mark R. Pederson
Keyword(s):  
Dielectric Constant ◽  
Electronic Structure ◽  
Simple Model ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Neutral Molecule ◽  
Local Density Functional ◽  
The Stability

ABSTRACTWe present first-principles local density functional calculations of the electronic structure and energetics of neutral and negatively charged fullerene molecules. We find thatthe negatively charged -1 state is stable relative to the neutral molecule and that the -2 state is stable relative to the neutral molecule but not to the -1 state of the molecule. We have also performed calculations of the electronic polarizabilities for different charged states and developed a simple model to estimate the dielectric constant of fullerene based crystals.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

Local density functional studies of electronic structure of Be135

1995 ◽  
Vol 103 (7) ◽  
pp. 2555-2560 ◽  
Author(s):  
Shaoping Tang ◽  
A. J. Freeman ◽  
R. B. Ross ◽  
C. W. Kern
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Functional Studies ◽  
Local Density Functional

ELECTRONIC STRUCTURE OF SHORT CARBON NANOBELLS

2003 ◽  
Vol 17 (09) ◽  
pp. 375-382 ◽  
Author(s):  
G. L. ZHAO ◽  
D. BAGAYOKO ◽  
E. G. WANG
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Emission Characteristics ◽  
Local Density Of States ◽  
Nitrogen Doped ◽  
Local Density Functional ◽  
Nitrogen Doped Carbon ◽  
Short Carbon ◽  
Open Edge

We performed local density functional calculations for the electronic structure of short carbon nanobells. The calculated local density of states of the nanobells revealed field emission characteristics that agree with experimental observations. We also performed total energy calculations to study the structural stability and a related possible growth mechanism of the nanobells. In the nitrogen-doped carbon nanobells, nitrogen atoms that are attracted to the open-edge sites of the carbon nanobells appear to stop the growth of the nanostructures.

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