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At least 1,369 records · Page 76

Ultrafast optical melting of trimer superstructure in layered 1T′-TaTe2

Abstract Quasi-two-dimensional transition-metal dichalcogenides are a key platform for exploring emergent nanoscale phenomena arising from complex interactions. Access to the underlying degrees-of-freedom on their natural time scales motivates the use of advanced ultrafast probes sensitive to self-organised atomic-scale patterns. Here, we report the ultrafast investigation of TaTe 2 , which exhibits unique charge and lattice trimer order characterised by a transition upon cooling from stripe-like chains into a (3 × 3) superstructure of trimer clusters. Utilising MeV-scale ultrafast electron diffraction, we capture the photo-induced TaTe 2 structural dynamics – exposing a rapid ≈ 1.4 ps melting of its low-temperature ordered state followed by recovery via thermalisation into a hot cluster superstructure. Density-functional calculations indicate that the initial quench is triggered by intra-trimer Ta charge transfer which destabilises the clusters, unlike melting of charge density waves in other TaX 2 compounds. Our work paves the way for further exploration and ultimately rapid optical and electronic manipulation of trimer superstructures.

36 MATERIALS SCIENCE↗

Materials Data on N2F by Materials Project

FN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight FN2 clusters. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one N+0.50+ atom. The N–N bond length is 1.12 Å. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one N+0.50+ and one F1- atom. The N–F bond length is 1.98 Å. F1- is bonded in a single-bond geometry to one N+0.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NbTlO14 by Materials Project

NbO12TlO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight NbO12 clusters and one TlO2 framework. In each NbO12 cluster, Nb is bonded in a cuboctahedral geometry to twelve equivalent O atoms. All Nb–O bond lengths are 2.21 Å. O is bonded in a 1-coordinate geometry to one Nb and two equivalent O atoms. Both O–O bond lengths are 1.82 Å. In the TlO2 framework, Tl is bonded to four equivalent O atoms to form corner-sharing TlO4 tetrahedra. All Tl–O bond lengths are 2.36 Å. O is bonded in a linear geometry to two equivalent Tl atoms.

36 MATERIALS SCIENCE↗

GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 80,593 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The similarity-transformed EOM-CCSD method that used domain-based local pair natural orbitals (DLPNO) approximation which constitutes the STEOM-DLPNO-CCSD method was used. This method is based on the STEOM approach and was found to make accurate predictions of transition energies for organic molecules. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗

Materials Data on Ta2H4O7 by Materials Project

H4OTa2O6 is Upper Bainite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight H4O clusters and one TaO3 framework. In each H4O cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.05 Å. O2- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. In the TaO3 framework, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗

Buckling tests of structural elements applicable to large erectable space trusses

Detailed data on columns and center a joint for completeness is presented. Buckling data for a tripod arrangement of these columns using a cluster joint is also presented. The objectives of these test are: (1) to gain insight into joint requirements for truss structure; (2) to assess the structural qualities of the column and center joint designs; (3) to investigate the restraint provided by octetruss core members (tripod) to the cluster joints; (4) to provide insight into the level of analysis required to predict buckling behavior of Gr/E nestable columns both as simple columns and in a tripod arrangement; and (5) to provide a data base for Gr/E nestable columns.

Heard, W. L., Jr.↗

Materials Data on CuH3NCl by Materials Project

CuNH3Cl is Graphite-like structured and crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of eight CuNH3Cl clusters. Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.91 Å. The Cu–Cl bond length is 2.12 Å. N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Sn3O4 by Materials Project

Sn3O4 is Protactinium structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Sn3O4 clusters. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on TeF6 by Materials Project

TeF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeF6 clusters. Te6+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on CuI4 by Materials Project

CuI4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuI4 clusters. Cu is bonded in a tetrahedral geometry to four I atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cu atom. In the second I site, I is bonded in a single-bond geometry to one Cu atom. In the third I site, I is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗

Materials Data on SbXe2OF15 by Materials Project

XeF5XeOF4SbF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SbF6 clusters, two XeF5 clusters, and two XeOF4 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.98 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. All Xe–F bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗

Materials Data on SbXeO2F7 by Materials Project

XeO2FSbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeO2F clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeO2F cluster, Xe is bonded in a 3-coordinate geometry to two O and one F atom. Both Xe–O bond lengths are 1.85 Å. The Xe–F bond length is 2.03 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗

Materials Data on SiH12N2(O2F3)2 by Materials Project

(NH6O2)2SiF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight NH6O2 clusters and four SiF6 clusters. In each NH6O2 cluster, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗

Graphene-extracted membrane lipids facilitate the activation of integrin α v β 8

Despite the remarkable electrochemical properties of graphene, strong van der Waals attraction between graphene and biomolecules often causes cytotoxicity, which hinders its applications in the biomedical field. Unfortunately, surface passivation of graphene might stimulate undesired immune response as the nanomaterial triggers cytokine production through membrane receptor activation. In this work, we use all-atom Molecular Dynamics (MD) simulations to unravel the underlying mechanism of graphene-induced inside-out activation of integrin αvβ8, a prominent membrane receptor expressed in immune cells. We model the transmembrane (TM) domains of integrin αvβ8 in a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid bilayer and observe the structural changes in the integrin–membrane complex when interacting with a graphene nanosheet across the membrane. We find that the β8 TM domain interacts with the graphene nanosheet directly or indirectly through extracted lipids, facilitating the pulling of a β8 subunit away from an αv subunit and thus leading to the disruption of the TM domain association by breaking the hydrophobic cluster in the cytoplasmic domains of the αv and β8 subunits. Alanine substitution of two conserved phenylalanine residues on the αv subunit at this hydrophobic cluster further reveals the importance of a stable T-shaped structure in retaining integrin in its inactive state. Our results agree with previous studies on the interactions between other integrin subtypes and their endogenous activators, suggesting an intriguing role that the graphene nanosheet may play in the integrin-related signal transduction during its interaction with the membrane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Materials Data on SICl7 by Materials Project

SCl3ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl4 clusters and four SCl3 clusters. In each ICl4 cluster, I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.47–2.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In each SCl3 cluster, S2+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.03 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on AlSCl7 by Materials Project

AlCl4SCl3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two AlCl4 clusters and two SCl3 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on XeO3 by Materials Project

XeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four XeO3 clusters. Xe is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Xe–O bond distances ranging from 1.88–1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗

Materials Data on TeI4 by Materials Project

TeI4 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four TeI4 clusters. Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗