单粒子在金刚石(001)表面吸附与迁移的第一性原理计算

First Principle Calculations on Adsorption and Diffusion Behavior of Particles on Diamond(001) Surface

为了探究纳米金刚石复合薄膜中界面相粒子的微观行为,采用第一性原理方法计算了碳、硅单粒子在清洁金刚石(001)表面的吸附作用与迁移行为。包括C、Si粒子在金刚石(001)面四个高对称位置的构型总能和吸附能以及其在金刚石(001)表面的迁移激活能。结果表明:最稳定的构型是沿(001)生长方向沉积粒子与表面层两粒子相接,且C、Si粒子迁移激活能分别为2.824 eV、0.475 eV。两激活能的差异表明:添加Si能显著促进碳粒子的扩散并形成更加致密的纳米金刚石复合薄膜。

In order to research into the microscopic behavior of interface particles in nano diamond composite films, the adsorption and diffusion behavior of carbon and silicon particles on diamond （001） surface has been calculated through the first principle method. The configuration energy and adsorption energy of carbon and silicon particles at four high symmetric locations on the diamond （001） surface were calculated, and the diffusion activation energy was also obtained. It turned out that the stable configuration is along with the diamond （001） growth orientation. In addition, the diffusion activation energy of carbon particle and silicon particle are respectively 2. 824 eV and 0. 475 eV. The difference between two activation energies illustrated that silicon particle can significantly promote carbon particle＇s diffusion, in which the denser nano diamond composite film can be formed.