Anisotropic electrical conductivity, phase transition and thermal hysteresis of a charge-transfer salt dibutylammonium bis-7,7,8,8-tetracyanoquinodimethane DBA(TCNQ) 2

2008 ◽  
Vol 17 (6) ◽  
pp. 2251-2256 ◽  
Author(s):  
Long Yun-Ze ◽  
Chen Zhao-Jia ◽  
Peng Hai-Lin ◽  
Liu Zhong-Fan
2004 ◽  
Vol 43 (17) ◽  
pp. 5231-5236 ◽  
Author(s):  
Hiroko Tokoro ◽  
Shin-ichi Ohkoshi ◽  
Tomoyuki Matsuda ◽  
Kazuhito Hashimoto

1998 ◽  
Vol 327-329 ◽  
pp. 391-394
Author(s):  
Keiichi Ikegami ◽  
Shin-ichi Kuroda ◽  
Tomoyuki Akutagawa ◽  
Taro Konuma ◽  
Takayoshi Nakamura ◽  
...  

2021 ◽  
Vol 18 ◽  
Author(s):  
Shamsa Sharifi ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani ◽  
Rakesh Kumar

: The adsorption of the Lenalidomide (LNA) drug on the surface of the B12N12 nanocluster has been studied using DFT and TD-DFT calculations. The quantum calculations have been performed at the B3LYP/6-311+G** level of theory in the solvent water. The change of DM also displays a charge transfer between LNA and nanocluster. The adsorption of the LNA drug from the O1 atom on the B12N12 nanocluster leads to higher electrical conductivity due to the low Eg rather than the other active sites. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds are between 0.5 and 1, confirming the partially covalent character. The values of LOL and ELF are low in the region between the nitrogen and oxygen atoms of LAN and B12N12, which show that the interactions have mainly non-covalent character. The calculated data revealed that the B12N12 nanocluster can be an appropriate biomedical carrier for the delivery of LNA drugs.


2002 ◽  
Vol 09 (02) ◽  
pp. 1121-1125 ◽  
Author(s):  
CÍNTHIA PIAMONTEZE ◽  
HÉLIO C. N. TOLENTINO ◽  
FLÁVIO C. VICENTIN ◽  
ALINE Y. RAMOS ◽  
NESTOR E. MASSA ◽  
...  

Rare earth nickel oxide perovskites (R NiO 3, R=rare earth) have, except for LaNiO 3, a metal–insulator (MI) phase transition as temperature decreases. The transition temperature (T MI ) increases as the R-ion becomes smaller. They present also, at low temperatures, a complex antiferromagnetic order. For lighter R-ions (e.g. Pr and Nd), the antiferromagnetic transition temperature (T N ) is close to T MI , while for heavier R-ions (e.g. Eu, Sm), T MI and T N are very far apart, suggesting that the magnetic and electronic behaviors are not directly coupled. Although R NiO 3 perovskites are placed in the boundary of the Mott–Hubbard and charge transfer regimes, there are several evidences pointing to a charge transfer gap, mainly controlled by ligand-to-metal charge transfer energy, and thus strongly dependent on hybridization. Ni L-edge absorption spectroscopy (transition 2p → 3d) gives direct information on the density of Ni 3d empty states, and in particular on the multiplet splitting and hybridization between Ni 3d and O 2p bands. Here we present Ni L3 and L2 absorption spectra measured for NdNiO 3 and EuNiO 3 (T MI = 200 and 480 K). At room temperature, dramatic differences are observed between EuNiO 3 (insulating) and NdNiO 3 (metallic). The normalized spectra give evidence for a higher density of 3d unoccupied states and a larger multiplet splitting in EuNiO 3. Both effects might be correlated to a decrease in hybridization. The same behavior is observed for NdNiO 3 as it is cooled down to the insulating phase (T < 200 K), revealing that in these compounds the opening of the gap is directly related to the degree of hybridization.


2007 ◽  
Vol 99 (2) ◽  
Author(s):  
Larry Lüer ◽  
Cristian Manzoni ◽  
Giulio Cerullo ◽  
Guglielmo Lanzani ◽  
Moreno Meneghetti

2022 ◽  
pp. 1-16
Author(s):  
Ebrahim Balali ◽  
Sara Sandi ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani

The adsorption of the Zejula drug on the surface of B12N12 nanocluster has studied using DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311 + + G(d,p) level of theory in the solvent water. The adsorption of the Zejula from N13 atom on the B12N12 leads to the higher electrical conductivity due to the low Eg rather. The change of DM also displays a charge transfer between Zejula and nanocluster. The UV absorption and IR spectra were calculated. The adsorption of Zejula drug over B12N12 nanocluster in the complexes Zejula/B12N12 can be considered as a bathochromic shift. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds confirming the electrostatic and partial covalent character. The values of LOL and ELF confirm that the interactions are dominated by electrostatic interaction contributions. The calculated data reveal the B12N12 nanocluster can be appropriate as a biomedical system for the delivery of Zejula drug.


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