硅团簇熔化行为的紧束缚分子动力学研究

利用紧束缚分子动力学方法研究了硅团簇Si_n(n=5—10)的熔化行为.给出了团簇 熔化潜热 和熔点随团簇尺寸的变化关系，表明团簇熔化潜热和熔点强烈依赖于团簇的原子数.计算结 果表明硅团簇熔化机理与金属团簇熔化有很大不同，金属小团簇的熔化是一个从低温类固态 向高温类固态转变的过程，在转变温区，类固态和类液态处于动力学共存，而硅团簇在转变 温区则是处于一种中间态，这种中间态既不是类固态又不是类液态.比较了用不同计算方法 和定义方法所得硅团簇熔点. 关键词： 紧束缚 硅团簇 熔化潜热     

Epitaxial growth of a low-density framework form of crystalline silicon: a molecular-dynamics study

Crystal growth processes of low-density framework forms of crystalline silicon, named Si clathrates ( Si34 and Si46), during solid phase epitaxy (SPE) have been successfully observed in molecular-dynamics simulations using the Tersoff potential. The activation energy of SPE for Si34 has been found to correspond with the experimental value ( approximately 2.7 eV) for the cubic diamond phase, while the SPE rates of Si46 are much lower than that of Si34. The structural transition from Si46 to Si34 can be also observed during the Si46-[001] SPE. The present results suggest that new wide-gap Si semiconductors with clathrate structures can be prepared using epitaxial growth techniques.     

Photoluminescence study of acceptor-carbon complexes in irradiated silicon: Aluminum-related defects

The paper reports photoluminescence studies on two defects, All at 0.836 eV and Al2 at 0.886 eV, created by aluminum complexing in irradiated silicon after thermal annealing at around 300 °C. The optical data include perturbation spectroscopy (uniaxial stress and magnetic field) revealing rhombic I (Al1) or monoclinic I (Al2) site symmetry of the defects. For Al a carbon isotope shift in the no-phonon line is detected. These and other data are discussed in conjunction with Ga- or B-related defects exhibiting similar optical features.     

Paramagnetic defects in silicon/silicon dioxide systems

Paramagnetic defect centers in Si/SiO₂ systems have been observed by direct ESR, optically-induced ESR, and NMR relaxation of liquids at the outer oxide surface. In general, all the defects reported elsewhere were confirmed, but with some significant discrepancies in character. The P_B center was observable even at room temperature. The P_C center was found to exist much deeper in the silicon than previously determined, and it is tentatively identified to be neutral iron. Surface liquid relaxation is very strong on oxidized crushed silicon, is not dependent on liquid composition, and suggests a strong wide-line spin center in the outer oxide surface. The optically activated spin center created by HF/HNO₃ etches was found not to involve H₂O or OH functionalities, and appears to be a nitrogenous radical. The optical defect center lies within the silicon, and its presence warrants caution in use of HNO₃-based etches in wafer processing. Oxides prepared at elevated pressures show fewer P_A and P_C defects than those produced by conventional processing, which indicates potential merit in pressure oxidation methods.     

Nanotube nanoscience: A molecular-dynamics study

Carbon nanotubes, fullerenes, and other nanostructured carbon materials are now the most important material phases in the field of nanoscience and nanotechnology. We study the structural stabilities and the interconversion of carbon nanotubes and various other carbon nanostructured phases at elevated temperatures as well as under high pressure using the molecular dynamics method combined with a newly parametrized transferable tight-binding model. The model can deal with not only sp² and sp³ covalent bonds but also the interaction between sp² layers, which plays an important role in the structural and electronic properties of carbon nanostructured materials. It is found that, during a thermal transformation process of carbon nanotubes with C₆₀ fullerenes trapped inside into double-walled carbon nanotubes, the outer carbon-nanotube wall is chemically active and forms covalent bonds with inner carbon atoms, and that most vacancies on the initially imperfect outer tube wall are eventually filled with atoms migrated from inner fullerenes. It is also found that external pressure of about 20 GPa induces a variety of structural transformations in carbon nanostructures. On the other hand, pressure of 30 GPa or higher usually results in sp³-rich amorphous carbon materials. Finally, the rotational interlayer friction force in double-walled carbon nanotubes is studied for the system of (4,4)@(9,9), and the torque of the friction force per unit area acting on each nanotube of the system is found to be as small as . This small value indicates the importance of carbon nanostuctured materials not only for nanoelectronics but also for nanometer-scale machines in the future.