scholarly journals Electronic Structures of Tetragonal ABX3: Role of the B-X Coulomb Repulsions for Ferroelectricity and Piezoelectricity

10.5772/52187 ◽  
2012 ◽  
Author(s):  
Kaoru Miura ◽  
Hiroshi Funakubo
Keyword(s):  
Electronic Structures

On the Structure of Lead(II) Complexes in Aqueous Solutions. I. Trinuclear Clusters

1995 ◽  
Vol 60 (4) ◽  
pp. 527-536 ◽  
Author(s):  
Martin Breza ◽  
Alena Manová
Keyword(s):  
Quantum Chemistry ◽  
Aqueous Solutions ◽  
Electronic Structures ◽  
Mndo Method ◽  
Model Systems ◽  
Trinuclear Clusters ◽  
The Stability ◽  
Semiempirical Mndo

Using semiempirical MNDO method of quantum chemistry the optimal geometries and corresponding electronic structures of [Pb3(OH)n]6-n model systems as well as of their hydrated [Pb3(OH)n(H2O)8-n]6-n analogues (n = 4, 5) are investigated. The most stable trinuclear lead(II) complexes present in aqueous solutions correspond to cyclo-(μ3-OH)(μ2-OH)3Pb32+, Pb(μ-OH)2Pb(μ-OH)2Pb2+, cyclo-(μ3-OH)2(μ2-OH)3Pb3+, Pb(OH)(μ-OH)2Pb(μ-OH)Pb(OH)+ and Pb(OH)(μ-OH)2Pb(μ-OH)2Pb+ systems. The key role of OH bridges (by vanishing direct Pb-Pb bonds) on the stability of individual isomers is discussed.

scholarly journals The role of lattice vibration in the terahertz region for proton conduction in 2D metal–organic frameworks

2020 ◽  
Vol 11 (6) ◽  
pp. 1538-1541
Author(s):  
Tomoya Itakura ◽  
Hiroshi Matsui ◽  
Tomofumi Tada ◽  
Susumu Kitagawa ◽  
Aude Demessence ◽  
...  
Keyword(s):  
Proton Conductivity ◽  
Electronic Structures ◽  
Lattice Vibration ◽  
Metal Organic Frameworks ◽  
Proton Conduction ◽  
Terahertz Region ◽  
Metal Organic

Terahertz-regime vibrations of 2D MOFs dominate the intrinsic proton conductivity, and the motions depend on the valence electronic structures.

Mechanisms of ductility improvement in L12 compounds

1988 ◽  
Vol 3 (3) ◽  
pp. 426-440 ◽  
Author(s):  
Osamu Izumi ◽  
Takayuki Takasugi
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Intermetallic Compounds ◽  
Present Article ◽  
Electronic Structures ◽  
Alloying Effect ◽  
Test Environment ◽  
Materials Development

The present article first describes some characteristics of structure, chemistry, and electronic (bond) nature for grain boundaries in the A3B Li2-type intermetallic compounds. Next, the phenomenological aspects for the grain boundary brittleness of the Li2-type intermetallic compounds are reviewed with respect to the combination of the constituent atoms, the alloying effect, the stoichiometry effect, and a role of impurity or gaseous atoms. It is emphasized that the brittleness of grain boundaries in the intermetallic compounds is directly controlled by the atomistic and electronic structures at grain boundary regions. Based on these systematic investigations, it is suggested that the brittleness of the Li2-type intermetallic compounds can be manipulated by appropriate control of composition and the corresponding electrochemical bond environment at grain boundary planes and by control of test environment. Furthermore, some examples of the materials development are described.

Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters

1997 ◽  
Vol 14 (12) ◽  
pp. 897-900 ◽  
Author(s):  
Zhai Hua-jin ◽  
Zhao Ji-jun ◽  
Ni Guo-quan ◽  
Zhou Ru-fang ◽  
Wang Guang-hou ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Aluminum Clusters ◽  
Cluster Geometry

Role of lattice defects in catalytic activities of graphene clusters for fuel cells

2015 ◽  
Vol 17 (26) ◽  
pp. 16733-16743 ◽  
Author(s):  
Lipeng Zhang ◽  
Quan Xu ◽  
Jianbing Niu ◽  
Zhenhai Xia
Keyword(s):  
Fuel Cells ◽  
Electronic Structures ◽  
Chemical Properties ◽  
Lattice Defects ◽  
Physical And Chemical Properties ◽  
Catalytic Activities ◽  
Physical And Chemical ◽  
And Chemical Properties

Defects are common but important in graphene, which could significantly tailor the electronic structures and physical and chemical properties.

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