Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
The photodissociation of ICN initially adsorbed at the liquid/vapor interface of chloroform is studied using classical molecular dynamics computer simulations. The photodissociation and subsequent geminate recombination on the ground state of ICN is compared with the same reaction in the bulk liquid. We find that the…
As models for inhomogeneous polymer networks, we investigate the Rouse dynamics of regular lattices built from subunits with arbitrary internal structure. We analyze as an example a two-dimensional lattice, consisting of small-world networks (SWNs). Using analytical and numerical calculations we study the stretching o…
Dicyanoaurate and dicyanoargentate ions doped in A-type zeolite were prepared and analyzed spectroscopically. Data from luminescence and Raman spectroscopies along with extended Hückel calculations indicate the formation of [M(CN) 2 - ] n oligomers (M = Ag, Au) in the zeolite host. Variations in luminescent properties…
We present a theoretical analysis of O2 adsorption on a reduced TiO2 (110) rutile surface, based on periodic ab initio Hartree–Fock calculations. Three different orientational approaches, three different spin symmetries, and two different adsorption sites are considered. We also consider the possibility that the surfa…
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTMMo3Se3 (M = Li+, Na+, Rb+, Cs+, NMe4+) Nanowire Formation via Cation Exchange in Organic SolutionJae Hee Song, Benjamin Messer, Yiying Wu, Hannes Kind, and Peidong YangView Author Information Department of Chemistry University of California Berkeley, California 94720…
Activated dihydridocarbonyltris(triphenylphosphine)ruthenium ( Ru ) catalyzes the dehydrogenative silylation condensation copolymerization of o -quinones with α,ω-dihydridooligodimethylsiloxanes to give high molecular weight copoly(arylene-1,2-dioxy/oligodimethylsiloxanylene)s in good chemical yield. These copolymers…
[structure: see text] The conformational properties of intramolecularly hydrogen-bonded dendrimers constructed from (S)-1,1'-bi-2-naphthol as a chiral central core are described. Circular dichroism studies revealed that chirality transfer to the periphery occurs only when sterically demanding terminal esters are emplo…
Knudsen cell mass spectrometric equilibrium measurements together with theoretical computations have been employed to gain structural and thermodynamic information of the OsC and OsC2 molecules. Several levels of theory have been applied to determine the structures, molecular parameters, and physico-chemical propertie…
The most important contribution to nonresonant vibrational nonlinear optical properties arises from nuclear relaxation (NR). In previous work a set of static field-induced vibrational coordinates (FICs) has been developed to simplify calculation of the NR contribution within the infinite optical frequency approximatio…
Solution-grown lamellar single crystals of poly(ethylene succinate) (PES) were prepared from a 0.025% solution of monochlorobenzene under an isothermal crystallization condition. Lozenge-shaped lamellar crystals with and without spiral growth were obtained at different crystallization temperature. The crystals produce…
Gold–sulfur bonding is investigated theoretically using a variety of electronic structure methods, including the Becke–Perdew semilocal density functional, the B3LYP hybrid approach, the Hartree–Fock method, and the post Hartree–Fock approaches MP2 and QCISD(T). Particular emphasis is given to adsorption structure and…
Two procedures are presented which allow the homogeneous incorporation of silica-coated gold nanoparticles within transparent silica gels. Both UV−visible absorption spectra and transmission electron microscopy show that there is no aggregation of the metal particles during sol−gel transition. The optical properties o…
The surface structure of gold nanorods (NRs) capped with cationic surfactants in water was studied by FTIR, thermogravimetric analysis (TGA), and transmission electron microscopy (TEM). For gold nanorods, the FTIR results show the formation of new bands, which indicate binding of the surfactant headgroup to the surfac…
A novel class of complex metal oxides that have potential as transparent conducting oxides (TCOs) for the electromagnetic-interference (EMI) shielding on IR-seeker windows and missile domes has been identified. These complex metal oxides exhibit the rhombohedral (R3m) crystalline structure of naturally occurring delaf…
The crystalline and microphase-separated morphology of semicrystalline block copolymers are compared in bulk (0.5−1 mm) and thin films (5−0 μm), as characterized by transmission electron microscopy (TEM) and polarized light microscopy (PLM). Bulk films of a triblock copolymer of polystyrene, polybutadiene, and polycap…
Chemical Vapour Deposited (CVD) Diamond can now be fabricated in the form of large planar windows (up to 120mm in diameter and 2mm thick) and hemispherical domes (up to 70mm in diameter) suitable for operation as ultra-robust, aero-space infrared (IR) apertures. This paper describes the optical and IR properties of su…
A considerable amount of research has been directed towards the mechanism of oxidation of graphite as a model reaction system and because of its industrial importance. A number of recent studies have been concerned with ab initio molecular orbital calculations on graphite including model chemistry and the reactions wi…
An indented nanostructure was formed on the surface of azobenzene-functionalized polyurethane thin films by the induced migration of polymer chains using the optical near field generated around polystyrene (PS) spheres. The PS spheres, which had a diameter ranging from 98 to 990 nm, were arranged on the surface of a p…
The oxidation reactions of all of the lanthanide cations (except Pm + ) with N 2 O and O 2 have been investigated using the inductively coupled plasma selected-ion flow tube (ICP/SIFT) technique. Lanthanide cations were generated in an inductively coupled plasma (ICP) ion source. Observations are reported for the reac…
Keggin heteropolyanions [XM(12)O(40)](n-) have various isomeric structures, alpha and beta being the most common. Conventionally, the alpha structure appears to be the most stable, but calculations carried out at the DFT level for X = P(V), Si(IV), Al(III), As(V), Ge(IV), and Ga(III) and M = W(VI) and Mo(VI) show that…