Geometry optimization and computation of the electronic structure of benzene-vanadium ((C6H6)V2) molecules by the local-density-functional LCAO method

1992 ◽  
Vol 96 (4) ◽  
pp. 1611-1619 ◽  
Author(s):  
Saba M. Mattar ◽  
Sharon E. Brewer
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Geometry Optimization ◽  
Local Density Functional

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.

First-Principles Geometry Optimization of Polysilane

1988 ◽  
Vol 141 ◽  
Author(s):  
John W. Mintmire
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Minimum Energy ◽  
Geometry Optimization ◽  
Functional Approach ◽  
Energy Structure ◽  
Atomic Orbitals ◽  
Local Density Functional

AbstractA first-principles approach is reviewed for calculating the total energy of chain polymers using a linear combination of atomic orbitals local-density functional approach. The geometry for the all-trans conformation of polysilane is optimized by finding the minimum energy structure using this method.

Electronic Properties of Diamond/Nickel and Diamond/Boron Nitride Interfaces

1989 ◽  
Vol 162 ◽  
Author(s):  
Warren E. Pickett ◽  
Steven C. Erwin
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Density Functional ◽  
Schottky Barrier Height ◽  
Local Density ◽  
Self Consistent ◽  
Small Lattice ◽  
Local Density Functional ◽  
Structure And Bonding ◽  
Bonding Characteristics

ABSTRACTWe present self-consistent local density functional calculations of the electronic structure and bonding characteristics of an ideal diamond/Ni (001) interface and an unrelaxed diamond/BN (110) interface. At this stage the small lattice mismatches are not taken into account. Results include predictions of the band line-ups across the interfaces: the Schottky barrier height in the former case and the valence and conduction band discontinuities in the latter case.

Sign in / Sign up

Export Citation Format

Share Document