Surface Plasmon-Enhanced Luminescence of CdSe/CdS Quantum Dots Film Based on Au Nanoshell Arrays.

In this paper, Au nanoshell arrays, serving as a photo-activated material, are fabricated via the combination of self-assembled nanosphere lithography and the thermal decomposing polymer method. The intensity and position of surface plasmonic resonance can be tuned from the visible region to the near-infrared region by changing the size of Au nanoshell arrays. When resonance absorption peaks of metal nanoparticles are matched with emission wavelengths of core-shell CdSe/CdS quantum dots, fluorescent intensity of CdSe/CdS quantum dots can be strongly enhanced.

Mechanisms of metastable states in CuZr systems with glass-like structures.

The local structural inhomogeneity of glasses, as evidenced from broad bond-length distributions (BLDs), has been widely observed. However, the relationship between this particular structural feature and metastable states of glassy solids is poorly understood. It is important to understand the main problems of glassy solids, such as the plastic deformation mechanisms and glass-forming ability.

Effects of partitioned enthalpy of mixing on glass-forming ability.

We explore the inherent reason at atomic level for the glass-forming ability of alloys by molecular simulation, in which the effect of partitioned enthalpy of mixing is studied. Based on Morse potential, we divide the enthalpy of mixing into three parts: the chemical part (ΔEnn), strain part (ΔEstrain), and non-bond part (ΔEnnn). We find that a large negative ΔEnn value represents strong AB chemical bonding in AB alloy and is the driving force to form a local ordered structure, meanwhile the transformed local ordered structure needs to satisfy the condition (ΔEnn/2 + ΔEstrain) < 0 to be stabilized.

Theoretical study on the composition location of the best glass formers in Cu-Zr amorphous alloys.

This study combines the molecular dynamics (MD) simulations and first-principles approach to explain the experimental observation that the best glass formers of Cu-Zr bulk metallic glasses (BMGs) have the compositions Cu50Zr50 and Cu64Zr36. These two best glass formers are first calculated to be most abundantly composed of Cu6Zr7 and Cu8Zr5 icosahedral clusters when compared in the compositional range of CuxZr100-x (45 ≤ x ≤ 70), and then these two icosahedral clusters are calculated to have the lowest formation energy among the icosahedral clusters CuxZr13-x (3 ≤ x ≤ 10), as well as possessing some characteristics in electronic structure and chemical hardness. Through understanding the properties of specific icosahedral clusters in metallic glasses, the structural and energetic contribution to the glass-forming ability are systematically discussed.

Spin polarization gives rise to Cu precipitation in Fe-matrix.

This article tries to uncover the physical reason of Cu precipitation from an Fe matrix at the electronic level. The general rule is obtained that the more bonds among Cu atoms, the more stable the system is. It was shown that Cu would precipitate from the matrix with Fe spin-polarization but not without spin-polarization.

The effect of water on the structural, electronic and photocatalytic properties of graphitic carbon nitride.

g-C3N4, as a typical metal-free catalyst for water splitting, has attracted special attention. The structural and electronic properties of water adsorption on g-C3N4 play a key role in understanding the water splitting mechanism at the atomic level. The properties of a single g-C3N4 sheet and the water adsorption on a single g-C3N4 sheet were thoroughly explored based on density functional theory (DFT) calculations.

β-MnO2 as a cathode material for lithium ion batteries from first principles calculations.

The search for excellent cathodes for lithium batteries is the main topic in order to meet the requirements of low cost, high safety, and high capacity in many real applications. β-MnO2, as a potential candidate, has attracted great attention because of its high stability and potential high capacity among all the phases. Because of the complexity of β-MnO2, some fundamental questions at the atomic level during the charge-discharge process, remain unclear.

Molecular dynamics study of the response of nanostructured Al/Ni clad particles system under thermal loading.

Molecular dynamics simulations are used to study the exothermic alloying reactions by imposing a thermal loading on a local area of nanostructured Al/Ni clad particles. The combustion parameters, such as particles size, density, and ignition temperature, are characterized. Reducing the size of Al/Ni clad particles makes the propagation velocity of reaction front increase but lowers both the adiabatic combustion temperature and pressure of the system.