http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Smyslov, Ruslan Yu,Tomilin, Felix N.,Shchugoreva, Irina A.,Nosova, Galina I.,Zhukova, Elena V.,Litvinova, Larisa S.,Yakimansky, Alexander V.,Kolesnikov, Ilya,Abramov, Igor G.,Ovchinnikov, Sergei G.,Av Elsevier 2019 Polymer Vol.168 No.-
<P><B>Abstract</B></P> <P>Using Suzuki and Yamamoto coupling reactions, copoly-(9,9-dioctylfluorenes) (<B>CPF</B>) were synthesized and compared regarding their photophysical properties using the spectroscopic and <I>ab initio</I> DFT approaches. The CPFs were functionalized by benzo [2,3,5] thiadiazole (<B>BT</B>) or carbazole-3,6-diyl (3,6-Cz). The latter was used to introduce different luminophore fragments, including Nile red and 4-pyrrolidinyl-1,8-naphthalimide derivatives. The effect of the two synthesis techniques on the polymer microstructure, the influence of embedding of 3,6-Cz moieties in the polymer backbone on polymer structuring, and the impact of the end groups like novel quinoxaline-containing compounds on the luminescent properties of CPFs were investigated. By comparing electron density distribution using the <I>ab initio</I> DFT approach with photoluminescence, it was shown that Suzuki reaction provides a chain microstructure with individual BT fragments separated by 9,9-dioctylfluorene monomeric units, while Yamamoto reaction leads to the blocks of BT units. This effect leads to different CPF photophysical properties (absorption and emission spectra).</P> <P><B>Highlights</B></P> <P> <UL> <LI> Light-emitted copolyfluorenes were obtained using Suzuki and Yamamoto reactions. </LI> <LI> Yamamoto coupling leads in the microblock chain structure of conjugated polymer. </LI> <LI> Suzuki coupling allows the alternating comonomeric copolyfluorene chain. </LI> <LI> End groups rule photoluminescence properties of copolyfluorenes. </LI> <LI> Naphthalbenzimidazole group provides FRET from fluorene to Nile red. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
Kovaleva, E.A.,Melchakova, Iuliia,Mikhaleva, N.S.,Tomilin, F.N.,Ovchinnikov, S.G.,Baek, Woohyeon,Pomogaev, V.A.,Avramov, P.,Kuzubov, A.A. Elsevier 2019 The Journal of physics and chemistry of solids Vol.134 No.-
<P><B>Abstract</B></P> <P>Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TM<I>Hal</I> <SUB>2</SUB>, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (U<SUB>eff</SUB>). U<SUB>eff</SUB> correction essentially affects electronic structure of TM<I>Hal</I> <SUB>2</SUB> widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, Fe<I>Hal</I> <SUB>2</SUB> monolayers tend to form H structure when U<SUB>eff</SUB> correction is included.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Atomic and electronic structures of TM<I>Hal</I> <SUB>2</SUB> monolayers were studied by DFT + U method. </LI> <LI> H and T configurations of monolayers were considered. </LI> <LI> Effective Hubbard U correction strongly affects properties of TM<I>Hal</I> <SUB>2</SUB> monolayers. </LI> </UL> </P>
Kuklin, A.,Kuzubov, A.,Kovaleva, E.,Mikhaleva, N.,Tomilin, F.,Lee, H.,Avramov, P. Royal Society of Chemistry 2017 Nanoscale Vol.9 No.2
<P>Half-metallic ferromagnetic materials with planar forms are promising for spintronics applications. A wide range of 2D lattices like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of graphene-like hexagonal chromium nitride (h-CrN) with an almost flat atomically thin structure is predicted. We find that freestanding h-CrN has a 100% spin-polarized half-metallic nature with possible ferromagnetic ordering and a high rate of optical transparency. As a possible method for stabilization and synthesis, deposition of h-CrN on 2D MoSe2 or on MoS2 is proposed. The formation of composites retains the half-metallic properties and leads to the reduction of spin-down band gaps to 1.43 and 1.71 eV for energetically favorable h-CrN/MoSe2 and h-CrN/MoS2 configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2 and h-CrN/MoS2 exhibit the high transparency of all three low-dimensional nanomaterials. The honeycomb CrN may be considered as a promising fundamental Half-2D material for a variety of potential applications of critical importance.</P>
Kovaleva, Evgenia A.,Kuzubov, Alexander A.,Avramov, Pavel V.,Kholtobina, Anastasia S.,Kuklin, Artem V.,Tomilin, Felix N.,Sorokin, Pavel B. Elsevier 2017 Computational materials science Vol.139 No.-
<P><B>Abstract</B></P> <P>Atomic and electronic structure of LSMO-based composites with carbon nanotubes were studied by means of density functional theory with respect to the termination of LSMO surface. The deformation of the tubes caused by the lattice mismatch with the substrate leads to a major change in their electronic structure. The surface terminated with Mn-O layer provides much stronger interaction with carbon nanotubes than Sr-O terminated one does. The interaction with transition metal atoms is essential for spin polarization of the nanotube while no spin injection was observed for Sr-O-supported tubes.</P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>