利用第一原理分子动力学研究了二氧化钛纳米粒子(TiO2)n(n=1～6)的热动力性质.使用分子动力学(molecular dynamics)和火焰算法(FIRE algorithm)获得二氧化钛纳米粒子的最低能量结构,再利用密度泛函理论(density functional theory)进一步计算得到更精确的最低能量结构.研究得到二氧化钛纳米粒子的几何和结构的热力学效应.
Thermodynamic properties of titanium dioxide(TiO2)n(n=1-6)nanoparticles were studied by first-principle molecular dynamics (MD)simulation.The configurations for(TiO2)n(n=1-6)nanoparticles with global minimum energies can be initially obtained by MD simulation combined with the fast inertial relaxation engine algorithm.These structures can be further refined by density functional theory simulation.The variation of internal energies and Lindemann criteria with the simulation temperature was used to indicate the occurring of phase change for(TiO2)n (n=1-6) nanoparticles.The effect of size and geometry on the thermodynamic properties of TiO2 nanoparticles was also found.
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