利用密度泛函理论研究锂原子修饰线型碳原子链团簇Li2Cm(m=2-8)的结构及其储氢性能.结果表明,Li原子可键合于碳链团簇的两端,Li原子本身不发生团聚,氢在Li2Cm(m=2-8)中能以分子形式吸附,每一个Li原子最多可吸附5个氢分子,氢分子的平均吸附能为0.460~2.276 kcal·mol-1.其中Li原子修饰C2团簇的质量储氢分数最大,为34.72 wt%,表明了它在常温常压条件下作为储氢材料的可行性. The structure and hydrogen storage properties of Li2Cm (m = 2-8) clusters with linear chain of carbon atoms modified by lithium atoms were investigated by using density functional theory. The results show that Li atoms can be bonded to both ends of carbon chain clusters, and Li The atoms themselves do not agglomerate. Hydrogen can adsorb molecularly in Li2Cm (m = 2-8). Each Li atom can adsorb up to 5 hydrogen molecules with an average adsorption energy of 0.460-2.276 kcal · mol -1 The mass hydrogen storage fraction of Li atom-modified C2 clusters is the largest, which is 34.72 wt%, indicating its feasibility as a hydrogen storage material under normal temperature and pressure conditions.