scholarly journals P-V Centers Behavior in Diamond C(111) Subsurface Layers

2016 ◽  
Vol 17 (1) ◽  
pp. 48-52
Author(s):  
O. Ananina ◽  
Elena Severina
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Quantum Chemical ◽  
Diamond Crystal ◽  
Spin Density Distribution ◽  
Geometrical Parameters ◽  
Spin States ◽  
Chemical Modeling ◽  
Energy Characteristics ◽  
Subsurface Layers

Quantum-chemical modeling is used to study the dependence of spin states, geometrical, electronic and energy characteristics of P-V center from its location on the surface of the diamond C(111). The (111) surface of diamond crystal is found to affect the geometrical parameters, charge characteristics and spin density distribution of P-V centers.

Spin density distribution in oxamato-type transition metal complexes

Polyhedron ◽  
2007 ◽  
Vol 26 (9-11) ◽  
pp. 1773-1775 ◽  
Author(s):  
Björn Bräuer ◽  
Tobias Rüffer ◽  
Reinhard Kirmse ◽  
Jan Griebel ◽  
Florian Weigend ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Density Distribution ◽  
Spin Density ◽  
Transition Metal Complexes ◽  
Spin Density Distribution ◽  
Type Transition

Theoretical Analysis of the Electron Spin Density Distribution of the Flavin Semiquinone Isoalloxazine Ring within Model Protein Environments

2002 ◽  
Vol 106 (18) ◽  
pp. 4729-4735 ◽  
Author(s):  
José I. García ◽  
Milagros Medina ◽  
Javier Sancho ◽  
Pablo J. Alonso ◽  
Carlos Gómez-Moreno ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Density Distribution ◽  
Spin Density ◽  
Electron Spin ◽  
Spin Density Distribution ◽  
Electron Spin Density ◽  
Model Protein

ChemInform Abstract: Spin Density Distribution in Transition Metal Complexes: Some Thoughts and Hints

ChemInform ◽  
2010 ◽  
Vol 31 (15) ◽  
pp. no-no
Author(s):  
Joan Cano ◽  
Eliseo Ruiz ◽  
Santiago Alvarez ◽  
Michel Verdaguer
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Density Distribution ◽  
Spin Density ◽  
Transition Metal Complexes ◽  
Spin Density Distribution

Valence Bond Calculations of Spin Density Distribution in Benzyl Radical

1972 ◽  
Vol 56 (10) ◽  
pp. 5091-5095 ◽  
Author(s):  
Mario Raimondi ◽  
Massimo Simonetta ◽  
Gian Franco Tantardini
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Valence Bond ◽  
Spin Density Distribution ◽  
Benzyl Radical

Spin Density Distribution in 2,4,6-Triphenylphenoxyl

1967 ◽  
Vol 6 (1) ◽  
pp. 34-40 ◽  
Author(s):  
K. Dimroth ◽  
A. Berndt ◽  
F. Bär ◽  
A. Schweig ◽  
R. Volland
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Spin Density Distribution
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