Electronic structure and spectroscopic properties of electronic states of ScC3 and ScC3−

2002 ◽  
Vol 116 (23) ◽  
pp. 10238-10246 ◽  
Author(s):  
S. Roszak ◽  
D. Majumdar ◽  
K. Balasubramanian
Keyword(s):  
Electronic Structure ◽  
Electronic States ◽  
Spectroscopic Properties

Electronic structure and spectroscopic properties of electronic states of VC2, VC2−, and VC2+

2003 ◽  
Vol 118 (1) ◽  
pp. 130-141 ◽  
Author(s):  
D. Majumdar ◽  
S. Roszak ◽  
K. Balasubramanian
Keyword(s):  
Electronic Structure ◽  
Electronic States ◽  
Spectroscopic Properties

scholarly journals A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

Nanomaterials ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 54
Author(s):  
Silvia Carlotto ◽  
Mauro Sambi ◽  
Francesco Sedona ◽  
Andrea Vittadini ◽  
Maurizio Casarin
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Spin Transition ◽  
Electronic States ◽  
Spectroscopic Properties ◽  
Open Shell ◽  
Excitation Energies ◽  
Intermediate Spin ◽  
Charge Transfer Transitions

The structural, electronic, and spectroscopic properties of high- and intermediate-spin transition metal phthalocyaninato complexes (MPc; M = V, Cr, Mn and Fe) have been theoretically investigated to look into the origin, symmetry and strength of the M–Pc bonding. DFT calculations coupled to the Ziegler’s extended transition state method and to an advanced charge density and bond order analysis allowed us to assess that the M–Pc bonding is dominated by σ interactions, with FePc having the strongest and most covalent M–Pc bond. According to experimental evidence, the lightest MPcs (VPc and CrPc) have a high-spin ground state (GS), while the MnPc and FePc GS spin is intermediate. Insights into the MPc unoccupied electronic structure have been gained by modelling M L2,3-edges X-ray absorption spectroscopy data from the literature through the exploitation of the current Density Functional Theory variant of the Restricted Open-Shell Configuration Interaction Singles (DFT/ROCIS) method. Besides the overall agreement between theory and experiment, the DFT/ROCIS results indicate that spectral features lying at the lowest excitation energies (EEs) are systematically generated by electronic states having the same GS spin multiplicity and involving M-based single electronic excitations; just as systematically, the L3-edge higher EE region of all the MPcs herein considered includes electronic states generated by metal-to-ligand-charge-transfer transitions involving the lowest-lying π* orbital (7eg) of the phthalocyaninato ligand.

SPACE-CHARGE SPECTROSCOPY OF ELECTRONIC STATES IN Ge/Si QUANTUM DOTS WITH TYPE-II BAND ALIGNMENT

2007 ◽  
Vol 06 (05) ◽  
pp. 353-356
Author(s):  
A. I. YAKIMOV ◽  
A. V. DVURECHENSKII ◽  
A. I. NIKIFOROV ◽  
A. A. BLOSHKIN
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Binding Energy ◽  
Space Charge ◽  
Tensile Strain ◽  
Electronic States ◽  
Band Alignment ◽  
Type Ii ◽  
Electron Confinement ◽  
Si Quantum Dots

Space-charge spectroscopy was employed to study electronic structure in a stack of four layers of Ge quantum dots coherently embedded in an n-type Si (001) matrix. Evidence for an electron confinement in the vicinity of Ge dots was found. From the frequency-dependent measurements the electron binding energy was determined to be ~50 meV, which is consistent with the results of numerical analysis. The data are explained by a modification of the conduction band alignment induced by inhomogeneous tensile strain in Si around the buried Ge dots.

Spectroscopic properties of theX 1Σ+anda 3Π electronic states of CF+, SiF+, and CCl+by multireference configuration interaction

1990 ◽  
Vol 93 (3) ◽  
pp. 1889-1894 ◽  
Author(s):  
Kirk A. Peterson ◽  
R. Claude Woods ◽  
Pavel Rosmus ◽  
Hans‐Joachim Werner
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Spectroscopic Properties
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