ChemInform Abstract: Adsorption of Cu and Ag Atoms on Si(111) Surfaces: Local Density Functional Determination of Geometries and Electronic Structures

ChemInform ◽  
1989 ◽  
Vol 20 (4) ◽  
Author(s):  
S.-H. CHOU ◽  
A. J. FREEMAN ◽  
S. GRIGORAS ◽  
T. M. GENTLE ◽  
B. DELLEY ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Local Density ◽  
Local Density Functional

Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures

1988 ◽  
Vol 89 (8) ◽  
pp. 5177-5189 ◽  
Author(s):  
Shih‐Hung Chou ◽  
A. J. Freeman ◽  
S. Grigoras ◽  
T. M. Gentle ◽  
B. Delley ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Local Density ◽  
Local Density Functional

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.

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.

Local density functional electronic structures of three stable icosahedral fullerenes

1991 ◽  
Vol 95 (22) ◽  
pp. 8737-8741 ◽  
Author(s):  
B. I. Dunlap ◽  
D. W. Brenner ◽  
J. W. Mintmire ◽  
R. C. Mowrey ◽  
C. T. White
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Local Density ◽  
Local Density Functional

Crystallographic input data for (001)-, (110)- and (111)-oriented superlattices

2012 ◽  
Vol 68 (4) ◽  
pp. 378-388 ◽  
Author(s):  
Z Touaa ◽  
Nadir Sekkal
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Input Data ◽  
Local Density ◽  
Full Potential ◽  
First Principle ◽  
Functional Approximation ◽  
Local Density Functional ◽  
General Aspects ◽  
Linear Muffin Tin Orbital

General aspects concerned with (001)-, (110)- and (111)-oriented superlattices (SLs) have been investigated. In particular, the symmetry of these systems have been derived and given in detail. As a test, the obtained data have been utilized to calculate electronic structures and gaps of a standard GaAs/AlAs system using an accurate version of the first principle full potential linear muffin-tin orbital (FPLMTO) method based on a local-density functional approximation (LDA).

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.

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