搜索

x
中国物理学会期刊

硅团簇熔化行为的紧束缚分子动力学研究

CSTR: 32037.14.aps.52.2854

Tight-binding molecular-dynamics study of melting behaviour of small silicon clu sters

CSTR: 32037.14.aps.52.2854
PDF
导出引用
  • 利用紧束缚分子动力学方法研究了硅团簇Sin(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.

     

    The Tight_binding molecular_dynamics(TBMD) has been used to study the melting behaviour of small silicon clusters Sin(n=5—10). We report the calcu lated res ults of the latent heat of fusion Δμls and the melting temperature Tm as a function of cluster size. Δμls and Tm exhibit a s trong dependen ce on cluster size. The melting mechanisms of silicon clusters are distinguished from metal clusters. The melting of metal clusters can be described as a tran sition from a low_energy solid_like structure at low temperatures to a higher_en ergy liquid_like structure at high temperatures. At the transition temperature, metal clusters undergo a dynamics coexistence of the two states, while the silic on clusters undergo an intermediate state which is neither liquid_like structure nor solid_like structure. The melting points obtained by using different calcul ation methods and definitions also have been compared in this work.

     

    目录

    /

    返回文章
    返回