Reversible actuation of α-borophene nanoscrolls Fabris, Guilherme S. L; Galvão, Douglas S; Paupitz, Ricardo
Physical chemistry chemical physics : PCCP,
04/2024, Volume:
26, Issue:
15
Journal Article
Peer reviewed
Open access
In this work, we proposed and investigated the structural and electronic properties of boron-based nanoscrolls (armchair and zigzag) using the DFTB+ method. We also investigated the electroactuation ...process (injecting and removing charges). A giant electroactuation was observed, but the results show relevant differences between the borophene and carbon nanoscrolls. The molecular dynamics simulations showed that the scrolls are thermally and structurally stable for a large range of temperatures (up to 600 K), and the electroactuation process can be easily tuned and can be entirely reversible for some configurations.
DFT-based simulations are used to investigate the possible existence of boron nanoscrolls, which are shown to be thermally stable and to present a giant and reversible electroactuation.
Skutterudite-type compounds based on □Co4Sb12 pnictide are promising for thermoelectric application due to their good Seebeck values and high carrier mobility. Filling the 8a voids (in the cubic ...space group Im3̅) with different elements (alkali, alkali earth, and rare earth) helps to reduce the thermal conductivity and thus increases the thermoelectric performance. A systematic characterization by synchrotron X-ray powder diffraction of different M-filled Co4Sb12 (M = K, Sr, La, Ce, and Yb) skutterudites was carried out under high pressure in the range ∼0–12 GPa. The isothermal equations of state (EOS) were obtained in this pressure range and the Bulk moduli (B 0) were calculated for all the filled skutterudites, yielding unexpected results. A lattice expansion due to the filler elements fails in the description of the Bulk moduli. Topochemical studies of the filler site environment exhibited a slight disturbance and an increased ionic character when the filler is incorporated. The mechanical properties by means of Bulk moduli resulted in being sensitive to the presence of filler atoms inside the skutterudite voids, being affected by the covalent/ionic exchange of the Co–Sb and Sb–Sb bonds.
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IJS, KILJ, NUK, PNG, UL, UM
The European Myeloma Network has organized two workshops on fluorescence in situ hybridization in multiple myeloma. The first aimed to identify specific indications and consensus technical approaches ...of current practice. A second workshop followed a quality control exercise in which 21 laboratories analyzed diagnostic cases of purified plasma cells for recurrent abnormalities. The summary report was discussed at the EHA Myeloma Scientific Working Group Meeting 2010. During the quality control exercise, there was acceptable agreement on more than 1,000 tests. The conclusions from the exercise were that the primary clinical applications for FISH analysis were for newly diagnosed cases of MM or frank relapse cases. A range of technical recommendations included: 1) material should be part of the first draw of the aspirate; 2) samples should be sent at suitable times to allow for the lengthy processing procedure; 3) most importantly, PCs must be purified or specifically identified; 4) positive cut-off levels should be relatively conservative: 10% for fusion or break-apart probes, 20% for numerical abnormalities; 5) informative probes should be combined to best effect; 6) in specialist laboratories, a single experienced analyst is considered adequate; 7) at least 100 PC should be scored; 8) essential abnormalities to test for are t(4;14), t(14;16) and 17p13 deletions; 9) suitable commercial probes should be available for clinically relevant abnormalities; 10) the clinical report should be expressed clearly and must state the percentage of PC involved and the method used for identification; 11) a retrospective European based FISH data bank linked to clinical data should be generated; and 12) prospective analysis should be centralized for upcoming trials based on the recommendations made. The European Myeloma Network aims to build on these recommendations to establish standards for a common European data base to define subgroups with prognostic significance.
Context
The discovery of graphene gave way to the search for new two-dimensional structures. In this regard, octa-graphene is a carbon allotrope consisting of 4- and 8-membered rings in a single ...planar sheet, drawing the research community’s attention to study their inorganic analogs. Considering the promising properties of octa-graphene-like structures and the role of GaAs and GaP in semiconductor physics, this study aims to propose, for the first time, two novel inorganics buckled nanosheets based on the octa-graphene structure, the octa-GaAs and octa-GaP. This work investigated the structural, electronic, and vibrational properties of these novel octa-graphene-based materials. The octa-GaP and octa-GaAs have an indirect band gap transition with a valence band maximum between M and Г points and a conduction band minimum at Г point with energy of 3.05 eV and 2.56 eV, respectively. The QTAIMC analysis indicates that both structures have incipient covalent in their bonds. The vibrational analysis demonstrates the occurrence of Γ
Raman
= 6A
g
+ 6B
g
and Γ
Raman
= 12A′ + 12B″ for octa-GaP and octa-GaAs, respectively. The symmetry reduction of octa-GaAs leads to activating inactive modes observed in the octa-GaP structure. The frontier crystalline orbitals are composed by Ga(p
x
) and P(p
y
and p
z
) orbitals for octa-GaP and Ga(p
x
and p
y
) and As(s, p
y
, and p
z
) for octa-GaAs in the valence bands while in the conduction bands by Ga(p
y
, p
z
, and s) for both compounds and P(p
x
and p
z
) and As(p
y
). The phonon bands demonstrate the absence of the negative frequency modes and the structural stability of these new nanosheets. This report aims to reveal the fundamental properties of both newfound materials for stimulating experimental research groups in the search for synthesis routes to obtain this structure.
Methods
This work used the DFT/B3LYP approach implemented in the CRYSTAL17 computational package. Ga, As, and P atomic centers were described by triple-zeta valence with polarization (TZVP) basis set. The vibrational analysis was carried out via coupled-perturbed Hartree–Fock/Kohn Sham (CPHF/KS) method, and the chemical bonds were evaluated via the quantum theory of atoms in molecules and crystals (QTAIMC).
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
We investigate, with high-resolution angle-resolved photoemission spectroscopy, the spectral function of potassium-doped quasi-free-standing graphene on Au. Angle-dependent x-ray photoemission and ...density functional theory calculations demonstrate that potassium intercalates into the graphene/Au interface, leading to an upshift of the K-derived electronic band above the Fermi level. This empty band is what makes this system perfectly suited to disentangle the contributions to electron-phonon coupling coming from the pi band and K-derived bands. From a self-energy analysis we find an anisotropic electron-phonon coupling strength lambda of 0.1 (0.2) for the KGamma (KM) high-symmetry directions in momentum space, respectively. Interestingly, the high-energy part of the Eliashberg function which relates to graphene's optical phonons is equal in both directions but only in KM does an additional low-energy part appear.
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The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO
2) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and ...structures of zirconia containing different vacancy concentrations are calculated, equivalent in concentration to the charge compensating vacancies associated with dissolved yttria (Y
2O
3) in the tetragonal and cubic phase fields (3.2 and 14.4% mol, respectively). The model is shown to predict the large relaxations around an oxygen vacancy, and the clustering of vacancies along the 111 directions, in good agreement with experiments and first principles calculations. The vacancies alone are shown to explain the stabilization of cubic zirconia, and the mechanism is analyzed.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK
Chronic lymphocytic leukemia (CLL) clones are characterized by loss of a critical region in 13q14.3, (del(13)(q14)) involving the microRNA (miRNA) cluster miR-15a and miR-16-1. We have investigated ...the effects of replacement of miR-15a and miR-16-1. CLL cells transfected with these miRNA mimics exhibited a decrease in cell viability in vitro and impaired capacity for engraftment and growth in NOD/Shi-scid,γcnull (NSG) mice. No synergistic effects were observed when the two miRNA mimics were combined. The phenomena were not restricted to CLL with the del(13)(q14) lesion. Similar effects induced by miRNA mimics were seen in cells with additional chromosomal abnormalities with the exception of certain CLL clones harboring TP53 alterations. Administration of miRNA mimics to NSG mice previously engrafted with CLL clones resulted in substantial tumor regression. CLL cell transfection with miR-15a and miR-16-1-specific inhibitors resulted in increased cell viability in vitro and in an enhanced capacity of the engrafted cells to grow in NSG mice generating larger splenic nodules. These data demonstrate that the strong control by miR-15a and miR-16-1 on CLL clonal expansion is exerted also at the level of full-blown leukemia and provide indications for a miRNA-based therapeutic strategy.
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
Well-defined Zn2GeO4/g-C3N4 nanocomposites with a band alignment of type-I were prepared by the ultrasound-assisted solvent method, starting from g-C3N4 nanosheets and incorporating 0, 10, 20, and 40 ...wt% of Zn2GeO4. In this study, we have investigated in-depth the photoluminescence emission and photocatalytic activity of these nanocomposites. Our experimental results showed that an increased mass ratio of Zn2GeO4 to g-C3N4 can significantly improve their photoluminescence and photocatalytic responses. Additionally, we have noted that the broadband photoluminescence (PL) emission for these nanocomposites reveals three electronic transitions; the first two well-defined transitions (at ca. 450 nm and 488 nm) can be attributed to π*→ lone pair (LP) and π*→π transitions of g-C3N4, while the single shoulder at ca. 532 nm is due to the oxygen vacancy (Vo) as well as the hybridization of 4s and 4p orbital states in the Zn and Ge belonging to Zn2GeO4. These experimental findings are also supported by theoretical calculations performed under periodic conditions based on the density functional theory (DFT) fragment. The theoretical findings for these nanocomposites suggest a possible strain-induced increase in the Zn-O bond length, as well as a shortening of the Ge-O bond of both tetrahedral ZnO4 and GeO4 clusters, respectively. Thus, this disordered structure promotes local polarization and a charge gradient in the Zn2GeO4/g-C3N4 interface that enable an efficient separation and transfer of the photoexcited charges. Finally, theoretical results show a good correlation with our experimental data.
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IZUM, KILJ, NUK, PILJ, PNG, SAZU, UL, UM, UPUK
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