A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method

Polyhedron ◽  
1987 ◽  
Vol 6 (4) ◽  
pp. 685-693 ◽  
Author(s):  
Tom Ziegler ◽  
Vincenzo Tschinke ◽  
Axel Becke
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
Density Functional Method ◽  
Functional Method ◽  
Binuclear Complexes ◽  
Metal Metal ◽  
Non Local ◽  
Local Density Functional ◽  
Metal Bonds

Theoretical Investigations of the Energy Levels of Defects in Germanium

2005 ◽  
Vol 108-109 ◽  
pp. 697-702 ◽  
Author(s):  
R. Jones ◽  
A. Carvalho ◽  
J. Coutinho ◽  
Vitor J.B. Torres ◽  
Sven Öberg ◽  
...  
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Energy Levels ◽  
Density Functional Method ◽  
Functional Method ◽  
Band Gaps ◽  
Donor And Acceptor ◽  
Theoretical Investigations ◽  
Local Density Functional ◽  
Experimental Values

The donor and acceptor levels of defects in Ge as well as in Si are found using a local density functional method applied to large H-terminated defective clusters. The surfaces of the clusters are modified so that their band gaps are aligned with experimental values. It is shown that the resulting energies of the first donor and acceptor levels are within about 0.2 eV of the experimental values.

4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: a theoretical study

2019 ◽  
Vol 21 (7) ◽  
pp. 3626-3636 ◽  
Author(s):  
Maxime Martinez ◽  
François Coppens ◽  
Manuel Barranco ◽  
Nadine Halberstadt ◽  
Martí Pi
Keyword(s):  
Superfluid Helium ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Potassium Atom ◽  
Functional Method ◽  
Time Dependent ◽  
Spin Orbit ◽  
Helium Nanodroplets

We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s 2S or 4p 2P excitation using the time-dependent helium density functional method (He-TDDFT). The results show possible K spin–orbit relaxation.

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