小碳团簇结构的从头算分子动力学模拟(英文)

Structures of small carbon clusters from ab initio molecular dynamics simulations

引入第一原理密度泛函理论,即赝势密度泛函在实空间的有限差分方法和朗之万分子动力学退火技术,对碳团簇Cn(n=2-8)的基态结构进行了理论计算,所得结果与其他作者的计算结果及实验数据吻合较好。

We apply a first-principles density-functional theory method, i.e. the finite-difference pseudopotential density-functional theory in real space and the Langevin molecular dynamics annealing technique to the structures and properties of small carbon clusters (C_n,n=2-8). The results agree well with those obtained by others and with the experimental data.