Electronic Structure, Heisenberg Coupling Constants, and Metal−Metal Bond in Dimeric Iron(II) Organometallics with the Metal Centers at Variable Distances:  A Density Functional Approach

1996 ◽  
Vol 35 (26) ◽  
pp. 7776-7785 ◽  
Author(s):  
Paola Belanzoni ◽  
Nazzareno Re ◽  
Marzio Rosi ◽  
Antonio Sgamellotti ◽  
Evert Jan Baerends ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Approach ◽  
Coupling Constants ◽  
Metal Centers ◽  
Metal Bond ◽  
Metal Metal ◽  
Heisenberg Coupling Constants

The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach

2019 ◽  
Vol 7 (25) ◽  
pp. 7664-7671 ◽  
Author(s):  
Enamullah Enamullah ◽  
Pil-Ryung Cha
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Transport Theory ◽  
Mechanical Stability ◽  
Functional Approach ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

In the combined framework of density functional and Boltzmann transport theory, we have systematically studied the electronic structure, mechanical stability and thermoelectric properties of the semiconducting quaternary Heusler alloy, CoFeTiAl.

Electronic structure of a (cyclopentadienyl)tri-.mu.-oxoditechnetium polymer with a very short metal-metal bond

1991 ◽  
Vol 30 (5) ◽  
pp. 1086-1093 ◽  
Author(s):  
A. W. Edith. Chan ◽  
Roald. Hoffmann ◽  
Santiago. Alvarez
Keyword(s):  
Electronic Structure ◽  
Metal Bond ◽  
Metal Metal

The Shortest Metal−Metal Bond Yet:  Molecular and Electronic Structure of a Dinuclear Chromium Diazadiene Complex

2007 ◽  
Vol 129 (46) ◽  
pp. 14162-14163 ◽  
Author(s):  
Kevin A. Kreisel ◽  
Glenn P. A. Yap ◽  
Olga Dmitrenko ◽  
Clark R. Landis ◽  
Klaus H. Theopold
Keyword(s):  
Electronic Structure ◽  
Metal Bond ◽  
Metal Metal ◽  
Molecular And Electronic Structure

The He(I) and He(II) Photoelectron Spectra of Tm2Zn (Tm = (C5H5)Fe(CO)2, (C5H5)M(CO)3; M = Cr, Mo, W)

1984 ◽  
Vol 39 (9) ◽  
pp. 1206-1210
Author(s):  
Jaap N. Louwen ◽  
Derk J. Stufkens ◽  
Ad Oskam
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Ionization Energy ◽  
Photoelectron Spectra ◽  
Metal Bond ◽  
Metal Metal

UV photoelectron spectra of the title compounds are reported. Assignments are made with the help of He(I)/He(II) intensity differences, shift effects upon substitution and comparison with related molecules. Previously drawn conclusions about the electronic structure of similar com­plexes also hold for the compounds. It is indicated that the ionization energy for the symmetric metal-metal bond strongly depends on the overlap between transition and post-transition metals.

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