Materials Literature
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We report some interesting results of the chemical reactivity of thiolate-protected [Au(25)(SCH(2)CH(2)Ph)(18)](0) nanoclusters with two types of salts, including tetraoctylammonium halide (TOAX) and NaX. At the early stage of the reaction, [Au(25)(SCH(2)CH(2)Ph)(18)](0) was found to spontaneously convert to its anion…
The thermodynamical stability of free, pristine gold clusters at finite temperature, and of cluster+ligands complexes at finite temperature and in the presence of an atmosphere composed of O2 and CO, is studied employing parallel tempering and ab initio atomistic thermodynamics. We focus on Au13, which displays a sign…
We have previously used inverse statistical-mechanical methods to optimize isotropic pair interactions with multiple extrema to yield low-coordinated crystal classical ground states (e.g., honeycomb and diamond structures) in d-dimensional Euclidean space d. Here we demonstrate the counterintuitive result that no extr…
Using density functional calculations, we investigate the geometries, electronic structures and magnetic properties of hexagonal BN sheets with 3d transition metal (TM) and nonmetal atoms embedded in three types of vacancies: V(B), V(N), and V(B+N). We show that some embedded configurations, except TM atoms in V(N) va…
The self-assembly of block copolymers thin films laterally confined within square geometries that are incompatible with the bulk packing symmetry of the block copolymer microdomains is investigated. The lateral confinement is provided by chemical patterns made by oxidation nanolithography of octadecyltrichlorosilane-c…
Here we report a new peptide modified mesoporous silica nanocontainer (PMSN) as a novel controlled release system. The peptides are part of a stimuli responsive nanovalve and ensure an efficient cellular uptake.
New amphiphilic and spin-labile Mn(III) complexes based on dianionic N(4)O(2)-hexadentate sal(2)trien or sal(2)bapen ligands, which contain OC(6)H(13), OC(12)H(25), or OC(18)H(37) alkoxy substituents at different positions of the salicylidene unit were prepared (H(2)sal(2)trien = N,N'''-bis(salicylidene)-1,4,7,10-tetr…
Through a detailed systematic study, we determined the parameters critical for high-quality, single-layer graphene formation and developed a straightforward synthesis that requires no explosive hydrogen or methane gas flow. The synthesis is further simplified by using only a liquid carbon source such as methanol. Of o…
Here we report a novel supramolecular hydrogelator, which contains a nitrilotriacetic acid (NTA) motif, to form a magnetorheological hydrogel upon interacting with nickel particles or holmium ions or to afford a hydrogel as an efficient absorber of metal ions.
The control of protein adsorption and cell attachment to materials is of great importance in many fields, including biomaterials, tissue engineering, biosensors, drug delivery and bioseparations. The wettability of a material strongly affects the binding of proteins and cells. Thus, changes in wettability and, in part…
Extremely thin absorber (eta)-solar cells based on ZnO nanowires sensitized with a thin layer of CdSe have been prepared, using CuSCN as hole transporting material. Samples with significantly different photovoltaic performance have been analyzed and a general model of their behavior was obtained. We have used impedanc…
Recently we reported the oxygen vacancy induced structural variations of the monolayer of manganese dioxide (MnO(2)) under the electronic irradiation. In this report, we further studied the formation mechanism of oxygen vacancies in a MnO(2) monolayer under the framework of density functional theory plus Hubbard model…
We report the formation of a coordination polymeric hydrogel of a pyridine derivative with Cu(2+) and its efficiency as a delivery system for curcumin as a model hydrophobic drug.
Relative nucleation rates for fluid bubbles of nanometre dimensions in polymer matrices are calculated using both classical nucleation theory and self-consistent field theory. An identical model is used for both calculations showing that classical nucleation theory predictions are off by many orders of magnitude. The…
The catalytic activation, dehydrogenation, and direct oxidative conversion of methane into more valuable products such as larger hydrocarbons, alcohols, aldehydes etc. are of considerable industrial interest. To investigate the energetics and kinetics of elementary bond-breaking and bond-formation processes, free meta…
A cassette molecule, featuring direct integration of two donor BODIPY units to one acceptor BODIPY unit, was conveniently developed as the first highly "through-bond energy transfer" (TBET) laser dye. This multicolor absorbing dye exhibited highly efficient and photostable laser action under drastic pumping conditions.
BaHfSi3O9 with barizite structure was synthesized and its detailed crystal structure was determined from the XRD profiles using Rietveld refinement. Pristine BaHfSi3O9 shows bright blue emission under UV excitation. The blue emission was proved to be related to the charge transfer luminescence from Ti4+, which present…
The newest research and development results dealing with natural short fiber composites show new possibilities for environmentally-friendly materials. Current production trends clearly indicate the increased use of structural, nonstructural and molded natural fiber based composite panels for many applications. In our…
An efficient method was developed for the in situ synthesis of poly(ethylene terephthalate)/graphene composites by using a polycondensation catalyst supported on graphite oxide (GO-Cat). The GO-Cat was prepared by loading a catalyst of titanium dioxide/silicon dioxide nanoparticles on organofunctionalized graphene oxi…
Two leapfrog isomers of a B(112) boron fullerene are constructed from small C(28) fullerenes (T(d) and D(2) symmetries) by the leapfrog transformation combined with omnicapping of the new hexagons. Their electronic structure is analyzed using the density functional theory at the B3LYP/SVP and BHLYP/SVP levels. Both is…