scholarly journals Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the “ferric star” single molecule magnet

2006 ◽  
Vol 124 (4) ◽  
pp. 044503 ◽  
Author(s):  
A. F. Takács ◽  
M. Neumann ◽  
A. V. Postnikov ◽  
K. Kuepper ◽  
A. Scheurer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Molecule ◽  
Theoretical Calculations ◽  
Structure Study ◽  
Single Molecule Magnet ◽  
X Ray

Electronic structure study of liquid germanium based on x-ray-absorption near-edge structure spectroscopy

1999 ◽  
Vol 59 (3) ◽  
pp. 1571-1574 ◽  
Author(s):  
Chenxi Li ◽  
Kunquan Lu ◽  
Yuren Wang ◽  
Kozaburo Tamura ◽  
Shinya Hosokawa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

Electronic structure of NixTiSe2 (0.05 ≤ x ≤ 0.46) compounds with ordered and disordered Ni

2017 ◽  
Vol 19 (6) ◽  
pp. 4500-4506 ◽  
Author(s):  
A. S. Shkvarin ◽  
Yu. M. Yarmoshenko ◽  
A. I. Merentsov ◽  
Yu. M. Zhukov ◽  
A. A. Titov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Intercalation Compounds ◽  
X Ray ◽  
Density Of Electronic States ◽  
X Ray Absorption

The electronic structure of NixTiSe2 intercalation compounds with disordered and ordered Ni atoms is studied using photoelectron, resonant photoelectron and X-ray absorption spectroscopy, theoretical calculations of the X-ray spectra and density of electronic states.

An electronic structure study of La8−xSrxCu8O20−δ (8820) single crystal using polarized X-ray absorption spectroscopy

2004 ◽  
Vol 132 (3-4) ◽  
pp. 279-283
Author(s):  
S.K. Gaur ◽  
R.K. Singhal ◽  
N.L. Saini ◽  
S. Dalela ◽  
C.T. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Absorption Spectroscopy ◽  
Structure Study ◽  
X Ray ◽  
X Ray Absorption

Molecular electronic structure of subphthalocyanine macrocycles

2000 ◽  
Vol 04 (06) ◽  
pp. 611-620 ◽  
Author(s):  
V. R. FERRO ◽  
L. A. POVEDA ◽  
R. H. GONZÁLEZ-JONTE ◽  
J. M. GARCIA DE LA VEGA ◽  
T. TORRES ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Central Region ◽  
Quantum Chemical ◽  
Theoretical Calculations ◽  
Molecular Electronic ◽  
X Ray ◽  
Compositional Changes ◽  
Molecular Electronic Structure ◽  
Semiempirical Mndo

Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations.

scholarly journals MxTiSe2 (M=Cr, Mn, Cu) electronic structure study by methods of resonance X-ray photoemission spectroscopy and X-ray absorption spectroscopy

2012 ◽  
Vol 73 (12) ◽  
pp. 1562-1565 ◽  
Author(s):  
A.S. Shkvarin ◽  
Yu.M. Yarmoshenko ◽  
M.V. Yablonskikh ◽  
N.A. Skorikov ◽  
A.I. Merentsov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Structure Study ◽  
Photoemission Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

Electronic structure of (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO and (MePh3P)[NiIII(bdtCl2)2] (bdtCl2 = 3,6-dichlorobenzene-1,2-dithiolate)

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Julia Adamko Koziskova ◽  
Yu-Sheng Chen ◽  
Su-Yin Grass ◽  
Yu-Chun Chuang ◽  
I-Jui Hsu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Resolution ◽  
Theoretical Calculations ◽  
Nickel Complexes ◽  
Oxidation States ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption ◽  
Bond Character ◽  
Density Modeling

High-resolution X-ray diffraction experiments, theoretical calculations and atom-specific X-ray absorption experiments were used to investigate two nickel complexes, (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO [complex (1)] and (MePh3P)[NiIII(bdtCl2)2] [complex (2)]. Combining the techniques of nickel K- and sulfur K-edge X-ray absorption spectroscopy with high-resolution X-ray charge density modeling, together with theoretical calculations, the actual oxidation states of the central Ni atoms in these two complexes are investigated. Ni ions in two complexes are clearly in different oxidation states: the Ni ion of complex (1) is formally NiII; that of complex (2) should be formally NiIII, yet it is best described as a combination of Ni2+ and Ni3+, due to the involvement of the non-innocent ligand in the Ni—L bond. A detailed description of Ni—S bond character (σ,π) is presented.

scholarly journals Electronic structure of aMn6(S=4)single molecule magnet grafted on Au(111)

2008 ◽  
Vol 77 (8) ◽  
Author(s):  
U. del Pennino ◽  
V. Corradini ◽  
R. Biagi ◽  
V. De Renzi ◽  
F. Moro ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Molecule ◽  
Single Molecule Magnet
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