Structures and stability of Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>C and Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>N clusters

We report results of the atomic and electronic structures of Al₇C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is found to be the one in which carbon atom occupies an interstitial position in Al₇ cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al₇C^- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al₇C^- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al₇N which has the same number of valence electrons as in Al₇C^- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al₇N)₂ to study interaction between magic clusters. Received 28 July 2001     

Thermal and chemical nanofractal relaxation

We studied shape relaxation of nano-fractal islands, during annealing, after their growth from antimony cluster deposition on graphite surface. Annealing at 180^°C shows evidence of an increase of the fractal branch width with time followed by branch fragmentation, without changing the fractal dimension. The time evolution of the width of the arm suggests the surface self-diffusion mechanism as the main relaxation process. With Monte Carlo simulations, we confirmed the observed behavior. Comparison is done with our previous results on fragmentation of nano-fractal silver islands when impurity added to the incident cluster promotes rapid fragmentation by surface self-diffusion enhancement [1].     

A comparative study on the interaction between tin(II) porphyrin and selected group 8B metals for potential application as reduction catalysts

We study the interaction between tin(II) porphyrin (SnPor) with platinum and non-precious Group 8B metals (iron, cobalt and nickel) by density functional theory and discuss the electronic properties of the resulting products. We also model the interaction of the resulting compounds with water where applicable. Our studies indicate that, SnPor-Ni possesses electronic properties similar to SnPor-Pt, suggesting that it may possess similar photocatalytic properties for reduction reactions, such as converting water to hydrogen gas.     

Growth Behavior of CdS Nanoparticles Embedded in Polymer and Sol-Gel Silica Matrices: Relationship with Surface-State Related Luminescence

Chemical techniques were employed to synthesize CdS nanoparticles embedded in polymer (PEG 300) and sol-gel silica matrices. Systematic growth of particles (radius 3–9 nm) was obtained by adjusting post-deposition annealing temperature and time to examine the dependence of surface-state–related luminescence on particle size. Photoluminescence (PL) peak energy showed a linear dependence with a gentle slope in the weak confinement region and a steep slope in the strong confinement region, the divergence being observed near the excitonic Bohr radius for CdS. The empirical relation proposed for the weak confinement region could be used for estimating chemically prepared CdS nanoparticle size with a high degree of reliability from PL peak energy.     

Encapsulation of ZnS:Mn2+ nanocrystals with diblock copolymers

The encapsulation of the nanocrystalline manganese‐doped zinc sulfide (ZnS:Mn) in poly(styrene‐b‐2vinylpyridine) (PS‐PVP) diblock copolymers is reported. Below the critical micelle concentration in the absence of nanocrystals (NCs), inverse micelles of PS‐PVP were induced by adding ZnS:Mn NCs, the presence of which was confirmed by scanning force microscope and dynamic light scattering. In toluene, a PS‐selective solvent, the less‐soluble PVP blocks preferentially surround the ligand‐coated ZnS:Mn NCs. For PS‐PVP encapsulated ZnS:Mn NCs, the ratio of blue emission to orange emission of ZnS:Mn NCs is dependent on both the concentration of PS‐PVP and the solvent quality. The pyridine of PVP blocks form complexes with the Zn atoms via the nitrogen lone pair and thus the sulfur vacancies are passivated. As a result, the defect‐related blue emission is selectively quenched even when the micelles are not formed. As the concentration of PS‐PVP encapsulating the ZnS:Mn NCs increases, the intensity of blue emission decreases. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 3227–3233, 2006     

基于硫化镉纳米团簇标记DNA电化学传感的研究

合成了表面具有自由羧基的硫化镉纳米团簇，以乙基-（3-二甲基丙基）碳二 亚胺盐酸盐为偶联活化剂，将其标记于人工合成的5'端氨基修饰的寡聚核苷酸片段 上，制备成CdS纳米团簇标记DNA探针，该寡聚核苷酸片段与大肠杆菌肠毒素基因相 关。在一定的条件下，使基与固定晨玻碳电极表面的待测DNA序列进行杂交反应， 利用阳极溶出示差脉冲伏安法（ASDPV）间接测定Cd的量，实现对互补、非互补 DNA片段的识别和电化学检测，从而对大肠杆菌肠毒素基因片段识别和检测。     

Studies on fluorenscence resonance energy transfer between CdS nanoparticles and DOCAI dyes

The water-soluble CdS nanoparticles were synthesized in aqueous solution. A novel fluorescence resonance energy transfer (FRET) system with CdS nanoparticles as energy donors and 3,30-diethyl-oxadicarbocyanine iodide (DOCAI) dyes as energy accepter has been developed.     

Evaluation of Photocatalytic Activity of Transparent Anatase Nanocrystals-Dispersed Silica Films Prepared by the Sol-Gel Process with Hot Water Treatment

Anatase nanocrystals were precipitated mainly at the surface of the silica-titania gel films with hot water treatment, whereas the addition of poly(ethylene glycol) (PEG) in the films led to the dispersion of anatase nanocrystals in the whole of the films after the treatment. Both films with and without PEG showed high photocatalytic activities for acetaldehyde, NO _x and stearic acid in the gas-solid system, and for methylene blue and potassium iodide in the liquid-solid system. The addition of PEG improved the photocatalytic activities of the resultant films due to the smaller anatase crystallites and the porous film structure. The residual silica under-layer of the superficially anatase-precipitated films is expected to act as a protective one for an organic polymer substrate against the photocatalytic degradation.