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A multilayered composite structure formed by a random stacking of graphene oxide (GO) platelets is an attractive candidate for novel applications in nanoelectromechanical systems and paper-like composites. We employ molecular dynamics simulations with reactive force fields to elucidate the structural and mechanical properties of GO paper-like materials. We find that the large-scale properties of these composites are controlled by hydrogen bond networks that involve functional groups on individual GO platelets and water molecules within the interlayer cavities. Water content controls both the extent and collective strength of these interlayer hydrogen bond networks, thereby affecting the interlayer spacing and elastic moduli of the composite. Additionally, the chemical composition of the individual GO platelets also plays a critical role in establishing the mechanical properties of the composite--a higher density of functional groups leads to increased hydrogen bonding and a corresponding increase in stiffness. Our studies suggest the possibility of tuning the properties of GO composites by altering the density of functional groups on individual platelets, the water content, and possibly the functional groups participating in hydrogen bonding with interlayer water molecules.
ACS Nano 2010 Apr 27
PMID:Hydrogen bond networks in graphene oxide composite paper: structure and mechanical properties. 2038 Apr 17

The biosynthesis of isopentenyl diphosphate (IPP) from either the mevalonate (MVA) or the 1-deoxy-d-xylulose 5-phosphate (DXP) pathway provides the key metabolite for primary and secondary isoprenoid biosynthesis. Isoprenoid metabolism plays crucial roles in membrane stability, steroid biosynthesis, vitamin production, protein localization, defense and communication, photoprotection, sugar transport, and glycoprotein biosynthesis. Recently, an alternative branch of the MVA pathway was discovered in the archaeon Methanocaldococcus jannaschii involving a small molecule kinase, isopentenyl phosphate kinase (IPK). IPK belongs to the amino acid kinase (AAK) superfamily. In vitro, IPK phosphorylates isopentenyl monophosphate (IP) in an ATP and Mg(2+)-dependent reaction producing IPP. Here, we describe crystal structures of IPK from M. jannaschii refined to nominal resolutions of 2.0-2.8 A. Notably, an active site histidine residue (His60) forms a hydrogen bond with the terminal phosphate of both substrate and product. This His residue serves as a marker for a subset of the AAK family that catalyzes phosphorylation of phosphate or phosphonate functional groups; the larger family includes carboxyl-directed kinases, which lack this active site residue. Using steady-state kinetic analysis of H60A, H60N, and H60Q mutants, the protonated form of the Nepsilon(2) nitrogen of His60 was shown to be essential for catalysis, most likely through hydrogen bond stabilization of the transition state accompanying transphosphorylation. Moreover, the structures served as the starting point for the engineering of IPK mutants capable of the chemoenzymatic synthesis of longer chain isoprenoid diphosphates from monophosphate precursors.
ACS Chem Biol 2010 Jun 18
PMID:Mutation of archaeal isopentenyl phosphate kinase highlights mechanism and guides phosphorylation of additional isoprenoid monophosphates. 2039 12

Metallic atom-scale junctions (ASJs) are interesting fundamentally because they support ballistic transport, characterized by conduction quantized in units of G(0) = 2e(2)/h. They are also of potential practical interest since ASJ conductance is extraordinarily sensitive to molecular adsorption. Monometallic Au ASJs were previously fabricated electrochemically using an I(-)/I(3)(-) medium and a unique open working electrode configuration to produce slow electrodeposition or electrodissolution, resulting in reproducible ASJs with limiting conductance <5 G(0). Here, bimetallic Au-Cu-Au and Au-Ag-Au ASJ structures are obtained by electrochemical deposition/dissolution of Cu and Ag in K(2)SO(4) supporting electrolyte. The ASJs are fabricated in Si(3)N(4)-protected Au nanogaps obtained by focused ion beam milling, a protocol which yields repeatable and reproducible Au-Cu-Au or Au-Ag-Au ASJs without damaging the Au nanogap substrates. While Au-Ag-Au ASJs are relatively stable (hours) at open circuit potential in the supporting electrolyte, Au-Cu-Au ASJs exhibit spontaneous restructuring dynamics, characterized by monotonic, stepwise decreases in conductance under the same conditions. However, the Au-Cu-Au ASJs can be stabilized by applying sufficiently negative potentials. Hydrogen adsorption and shifts in the Fermi level are possible reasons for the enhanced stability of Au-Cu-Au structures at large negative overpotentials. In light of these observations, it is possible to integrate ASJs in microfluidic devices as renewable, nanostructured sensing elements for chemical detection.
ACS Nano 2010 May 25
PMID:Electrochemical control of stability and restructuring dynamics in Au-Ag-Au and Au-Cu-Au bimetallic atom-scale junctions. 2039 6

Organic small molecule semiconductors have many advantages over their polymer analogues. However, to fabricate organic semiconductor-based devices using solution processing, it is requisite to eliminate dewetting to ensure film uniformity and desirable to assemble nanoscopic features with tailored macroscopic alignment without compromising their electronic properties. To this end, we present a modular supramolecular approach. A quaterthiophene organic semiconductor is attached to the side chains of poly(4-vinylpyridine) via noncovalent hydrogen bonds to form supramolecular assemblies that act as p-type semiconductors in field-effect transistors. In thin films, the quaterthiophenes can be readily assembled into microdomains, tens of nanometers in size, oriented normal to the surface. The supramolecules exhibited the same field-effect mobilities as that of the quaterthiophene alone (10(-4) cm(2)/(V.s)). Since the organic semiconductors can be readily substituted, this modular supramolecular approach is a viable method for the fabrication of functional, nanostructured organic semiconductor films using solution processing.
ACS Nano 2010 May 25
PMID:Nanostructured organic semiconductors via directed supramolecular assembly. 2040 95

Isoprenoid compounds are ubiquitous in nature, participating in important biological phenomena such as signal transduction, aerobic cellular respiration, photosynthesis, insect communication, and many others. They are derived from the 5-carbon isoprenoid substrates isopentenyl diphosphate (IPP) and its isomer dimethylallyl diphosphate (DMAPP). In Archaea and Eukarya, these building blocks are synthesized via the mevalonate pathway. However, the genes required to convert mevalonate phosphate (MP) to IPP are missing in several species of Archaea. An enzyme with isopentenyl phosphate kinase (IPK) activity was recently discovered in Methanocaldococcus jannaschii (MJ), suggesting a departure from the classical sequence of converting MP to IPP. We have determined the high-resolution crystal structures of isopentenyl phosphate kinases in complex with both substrates and products from Thermoplasma acidophilum (THA), as well as the IPK from Methanothermobacter thermautotrophicus (MTH), by means of single-wavelength anomalous diffraction (SAD) and molecular replacement. A histidine residue (His50) in THA IPK makes a hydrogen bond with the terminal phosphates of IP and IPP, poising these molecules for phosphoryl transfer through an in-line geometry. Moreover, a lysine residue (Lys14) makes hydrogen bonds with nonbridging oxygen atoms at P(alpha) and P(gamma) and with the P(beta)-P(gamma) bridging oxygen atom in ATP. These interactions suggest a transition-state-stabilizing role for this residue. Lys14 is a part of a newly discovered "lysine triangle" catalytic motif in IPKs that also includes Lys5 and Lys205. Moreover, His50, Lys5, Lys14, and Lys205 are conserved in all IPKs and can therefore serve as fingerprints for identifying new homologues.
ACS Chem Biol 2010 May 21
PMID:X-ray structures of isopentenyl phosphate kinase. 2040 38

Many potential biological applications of single-walled carbon nanotubes (SWNTs) require their dispersion in aqueous conditions. Recently, Dieckmann et al. designed a series of reversible cyclic peptides (RCPs) which exist in linear or cyclized states through controlled formation of an intramolecular disulfide bond between terminal Cys residues. These RCP-Cys peptides have been shown to disperse SWNTs in aqueous solution and form peptide/SWNT complexes which are stable against dilution. However, the detailed molecular interactions between the peptide and the SWNT in an aqueous environment remain unexplored. Here, fully atomistic molecular dynamics simulations were used to study the effect of RCP-Cys at the water/SWNT interface. We show that the peptide-SWNT association is thermodynamically favorable through free energy calculations. Furthermore, we analyze the structure and energetics of the possible beta-sheet-like ring stacking that can form on the SWNT through peptide backbone hydrogen bonding. Our results reveal the thermodynamic driving force for the formation of an ordered, self-assembled RCP-Cys/SWNT complex, which provides insight into peptide design strategies for future applications.
ACS Nano 2010 May 25
PMID:Molecular dynamics study of a carbon nanotube binding reversible cyclic peptide. 2042 73

Hexagonal boron nitride (h-BN) is a layered material with a graphite-like structure in which planar networks of BN hexagons are regularly stacked. As the structural analogue of a carbon nanotube (CNT), a BN nanotube (BNNT) was first predicted in 1994; since then, it has become one of the most intriguing non-carbon nanotubes. Compared with metallic or semiconducting CNTs, a BNNT is an electrical insulator with a band gap of ca. 5 eV, basically independent of tube geometry. In addition, BNNTs possess a high chemical stability, excellent mechanical properties, and high thermal conductivity. The same advantages are likely applicable to a graphene analogue-a monatomic layer of a hexagonal BN. Such unique properties make BN nanotubes and nanosheets a promising nanomaterial in a variety of potential fields such as optoelectronic nanodevices, functional composites, hydrogen accumulators, electrically insulating substrates perfectly matching the CNT, and graphene lattices. This review gives an introduction to the rich BN nanotube/nanosheet field, including the latest achievements in the synthesis, structural analyses, and property evaluations, and presents the purpose and significance of this direction in the light of the general nanotube/nanosheet developments.
ACS Nano 2010 Jun 22
PMID:Boron nitride nanotubes and nanosheets. 2046 72

Complementary electronic properties and a tendency to form sharp graphene-graphane interfaces open tantalizing possibilities for two-dimensional nanoelectronics. First-principles density functional and tight-binding calculations show that graphane can serve as natural host for graphene quantum dots, clusters of vacancies in the hydrogen sublattice. Their size n, shape, and stability are governed by the aromaticity and interfaces, resulting in formation energies approximately 1/ radicaln eV/atom and preference to hexagonal clusters congruent with lattice hexagons (i.e., with armchair edge). Clusters exhibit large gaps approximately 15/ radicaln eV with size dependence typical for confined Dirac fermions.
ACS Nano 2010 Jun 22
PMID:Vacancy clusters in graphane as quantum dots. 2046 40

A visible-light-driven photocatalyst, Li(9)Fe(3)(P(2)O(7))(3)(PO(4))(2), prepared by a hydrothermal method was studied. The as-prepared catalyst exhibited efficient photocatalytic activity in the degradation of methylene blue (MB) under visible-light irradiation (lambda > 400 nm). Besides decoloring, the decomposition of phenol was also observed, further demonstrating the photocatalytic performance of Li(9)Fe(3)(P(2)O(7))(3)(PO(4))(2). It was found that hexadecyltrimethylammonium bromide (CTAB) affected the geometry, crystallinity, optical property, surface area, and photocatalytic activity of the material significantly. The sample obtained with CTAB addition during synthesis procedure showed the higher photocatalytic activity. 70% of MB could be photodegraded under visible-light irradiation after 3 h, showing the excellent photocatalytic activity of Li(9)Fe(3)(P(2)O(7))(3)(PO(4))(2). Furthermore, with I(-) as electron donor, 19 micromol/g of hydrogen was photocatalytically evolved from aqueous solutions after 5 h. According to experimental results, a possible photocatalytic mechanism of Li(9)Fe(3)(P(2)O(7))(3)(PO(4))(2) was proposed.
ACS Appl Mater Interfaces 2010 Jun
PMID:Hydrothermal synthesis of Li9Fe3P2O73PO42 nanoparticles and their photocatalytic properties under visible-light illumination. 2048 67

Wurtzite ZnO has many potential applications in optoelectronic devices, and the hydrogenated ZnO exhibits excellent photoelectronic properties compared to undoped ZnO; however, the structure of H-related defects is still unclear. In this article, the effects of hydrogen-plasma treatment and subsequent annealing on the electrical and optical properties of ZnO films were investigated by a combination of Hall measurement, Raman scattering, and photoluminescence. It is found that two types of hydrogen-related defects, namely, the interstitial hydrogen located at the bond-centered (H(BC)) and the hydrogen trapped at a O vacancy (H(O)), are responsible for the n-type background conductivity of ZnO films. Besides introducing two hydrogen-related donor states, the incorporated hydrogen passivates defects at grain boundaries. With increasing annealing temperatures, the unstable H(BC) atoms gradually diffuse out of the ZnO films and part of them are converted into H(O), which gives rise to two anomalous Raman peaks at 275 and 510 cm(-1). These results help to clarify the relationship between the hydrogen-related defects in ZnO described in various studies and the free carriers that are produced by the introduction of hydrogen.
ACS Appl Mater Interfaces 2010 Jun
PMID:Effects of hydrogen plasma treatment on the electrical and optical properties of ZnO films: identification of hydrogen donors in ZnO. 2049 98


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