Theoretical Study of the Stress Transfer Effect on the Output of a Composite Piezoelectric Nanogenerator

2021 ◽  
pp. 1793-1798
Author(s):  
Qi Xu ◽  
Juan Wen ◽  
Yong Qin
Keyword(s):  
Theoretical Study ◽  
Stress Transfer ◽  
Transfer Effect

An experimental and theoretical study of the stress transfer problem in fibrous composites

2005 ◽  
Vol 53 (15) ◽  
pp. 4173-4183 ◽  
Author(s):  
G. Anagnostopoulos ◽  
J. Parthenios ◽  
A.G. Andreopoulos ◽  
C. Galiotis
Keyword(s):  
Theoretical Study ◽  
Transfer Problem ◽  
Stress Transfer ◽  
Fibrous Composites

scholarly journals Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2275 ◽  
Author(s):  
Mirosław Jabłoński
Keyword(s):  
Charge Transfer ◽  
Carbon Atom ◽  
Theoretical Study ◽  
Theoretical Data ◽  
Transfer Effect ◽  
Water Dimer ◽  
Theoretical Studies ◽  
Beryllium Bond ◽  
Acidic Center ◽  
Covalent Contribution

The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX2 (M = Be, Mg, Zn). Due to the rarity of theoretical data regarding the C⋯Zn bond (i.e., the zinc bond), the main focus is placed on comparing the characteristics of this interaction with C⋯Be (beryllium bond) and C⋯Mg (magnesium bond). For this purpose, theoretical studies (ωB97X-D/6-311++G(2df,2p)) have been performed for a large group of dimers formed by MX2 (X = H, F, Cl, Br, Me) and either a carbene ((NH2)2C, imidazol-2-ylidene, imidazolidin-2-ylidene, tetrahydropyrymid-2-ylidene, cyclopropenylidene) or carbodiphosphorane ((PH3)2C, (NH3)2C) molecule. The investigated dimers are characterized by a very strong charge transfer effect from either the carbene or carbodiphosphorane molecule to the MX2 one. This may even be over six times as strong as in the water dimer. According to the QTAIM and NCI method, the zinc bond is not very different than the beryllium bond, with both featuring a significant covalent contribution. However, the zinc bond should be definitely stronger if delocalization index is considered.

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