Characterization and Electronic Structures of Five Members of the Electron Transfer Series [Re(benzene-1,2-dithiolato)3]z(z= 1+, 0, 1−, 2−, 3−): A Spectroscopic and Density Functional Theoretical Study

2009 ◽  
Vol 48 (23) ◽  
pp. 10926-10941 ◽  
Author(s):  
Stephen Sproules ◽  
Flávio Luiz Benedito ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Serena DeBeer George ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

(α-Diimine)chromium Complexes: Molecular and Electronic Structures; A Combined Experimental and Density Functional Theoretical Study

2008 ◽  
Vol 47 (13) ◽  
pp. 5963-5970 ◽  
Author(s):  
Meenakshi Ghosh ◽  
Stephen Sproules ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Chromium Complexes

THEORETICAL STUDY ON ENDOHEDRAL COMPLEXES C2H2–C60, C2H4–C60, AND C2H6–C60

2008 ◽  
Vol 07 (01) ◽  
pp. 1-11 ◽  
Author(s):  
LIANJI JIN ◽  
MIN ZHANG ◽  
ZHONGMIN SU ◽  
LILI SHI
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Theoretical Study ◽  
Hydrocarbon Molecule ◽  
Functional Theory ◽  
Endohedral Fullerenes ◽  
Endohedral Complexes ◽  
Hydrocarbon Molecules ◽  
Electronic And Structural Properties

Three endohedral fullerenes C 2 H 2– C 60, C 2 H 4– C 60, and C 2 H 6– C 60 are investigated theoretically using density functional theory. Their electronic and structural properties are studied. The calculations suggest that the formations of these complexes are endothermic; the dopant and C 60 cage affect each other rarely except for the slight distortion of C 60 cage and compression of the hydrocarbon molecules. A small quantity of electron transfer from C 60 to the hydrocarbon molecule was also observed. Accordingly, C 60 could theoretically be a good container for some small hydrocarbon molecules.

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