A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2

2008 ◽  
Vol 29 (13) ◽  
pp. 2220-2233 ◽  
Author(s):  
Anderi L. Tchougréeff ◽  
Richard Dronskowski
Keyword(s):  
Electronic Structure ◽  
Room Temperature ◽  
Computational Study ◽  
Crystal And Electronic Structure

Crystal and electronic structure of a new metallic modification of (ET)2[KHg(SCN)4]

2002 ◽  
Vol 58 (3) ◽  
pp. 471-476 ◽  
Author(s):  
Olga N. Kazheva ◽  
Enric Canadell ◽  
Grigorii G. Aleksandrov ◽  
Nataliya D. Kushch ◽  
Oleg A. Dyachenko
Keyword(s):  
Electronic Structure ◽  
Electrochemical Oxidation ◽  
Radical Cation ◽  
Layered Structure ◽  
Room Temperature ◽  
Radical Cation Salt ◽  
Crystal And Electronic Structure

A new room-temperature metallic modification of the well known radical cation salt (ET)2[KHg(SCN)4] has been prepared by electrochemical oxidation of ET. Its crystal and electronic structure have been examined at 110 K. The salt has a layered structure in which the conducting layers are characterized by the δ-type packing.

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

2019 ◽  
Author(s):  
Micaela Matta ◽  
Alessandro Pezzella ◽  
Alessandro Troisi
Keyword(s):  
Electronic Structure ◽  
Degrees Of Freedom ◽  
Structural Model ◽  
Computational Study ◽  
Oxidative Polymerization ◽  
Radical Scavenging ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Polymer Semiconductors ◽  
Synthetic Pigments

<div><div><div><p>Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge carriers makes these pigments promising materials for applications in bioelectronics. In this computational study we build a structural model of DHICA melanin considering the interplay between its many degrees of freedom, then we examine the electronic structure of representative oligomers. We find that a non-vanishing dipole along the polymer chain sets this system apart from conventional polymer semiconductors, determining its electronic structure, reactivity toward oxidation and localization of the charge carriers. Our work sheds light on previously unnoticed features of DHICA melanin that not only fit well with its radical scavenging and photoprotective properties, but open new perspectives towards understanding and tuning charge transport in this class of materials.<br></p></div></div></div>

Conformation and electronic structure of aromatic chloroformates

1987 ◽  
Vol 52 (4) ◽  
pp. 970-979 ◽  
Author(s):  
Otto Exner ◽  
Pavel Fiedler
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Strong Interaction ◽  
Electron Distribution ◽  
Room Temperature ◽  
Functional Group ◽  
Dipole Moments ◽  
Carbonyl Oxygen ◽  
Nonpolar Solvents ◽  
Single Method

Aromatic chloroformates Ib-Ie were shown to exist in the ap conformation, in agreement with aliphatic chloroformates, i.e. the alkyl group is situated cis to the carbonyl oxygen atom as it is the case in all esters. While 4-nitrophenyl chloroformate (Ie) is in this conformation in crystal, in solution at most several tenths of percent of the sp conformation may be populated at room temperature and in nonpolar solvents only. A new analysis of dipole moments explained the previous puzzling results and demonstrated the impossibility to determine the conformation by this single method, in consequence of the strong interaction of adjoining bonds. If, however, the ap conformation is once proven, the dipole moments reveal some features of the electron distribution on the functional group, characterized by the enhanced polarity of the C-Cl bond and reduced polarity of the C=O bond. This is in agreement with the observed bond lengths and angles.

Synthesis, molecular, crystal and electronic structure of [(C6H6)RuCl2(picoline)]

Polyhedron ◽  
2006 ◽  
Vol 25 (13) ◽  
pp. 2519-2524 ◽  
Author(s):  
J.G. Małecki ◽  
M. Jaworska ◽  
R. Kruszynski
Keyword(s):  
Electronic Structure ◽  
Molecular Crystal ◽  
Crystal And Electronic Structure

Electronic structure of the layered room-temperature antiferromagnet AlMn2B2

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Xiangle Lu ◽  
Hao Su ◽  
Liqin Zhou ◽  
Jiacheng Gao ◽  
Man Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Room Temperature

Electronic structure engineering of tin telluride through co-doping of bismuth and indium for high performance thermoelectrics: a synergistic effect leading to a record high room temperature ZT in tin telluride

2019 ◽  
Vol 7 (16) ◽  
pp. 4817-4821 ◽  
Author(s):  
U. Sandhya Shenoy ◽  
D. Krishna Bhat
Keyword(s):  
Electronic Structure ◽  
Synergistic Effect ◽  
Band Gap ◽  
High Performance ◽  
Room Temperature ◽  
Band Offset ◽  
Valence Band Offset ◽  
Co Doping ◽  
Tin Telluride ◽  
Structure Engineering

Resonance states due to Bi and In co-doping, band gap enlargement, and a reduced valence-band offset in SnTe lead to a record high room-temperature ZT.

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