中文摘要：

采用第一性原理研究了稀有气体原子在Pu（100）表面上的吸附。计算结果表明：除He原子外，其他稀有气体原子在桥位处的吸附能均为最大；稀有气体原子在Pu（100）表面吸附后，稀有气体原子失去电荷，而Pu原子得到电荷，稀有气体原子中Xe原子的电荷转移数最大。差分电荷密度的计算结果表明，对位于Pu（100）表面穴位和桥位处的Xe原子，可观察到较明显的电荷再分布现象，这表明Xe原子具有一定极化效应，能与Pu（100）表面发生相互作用，从He到Xe，原子的极化效应越来越明显。

英文摘要：

The adsorption of rare gas atoms on Pu（100） surface was studied using the first-principles. The results show that the adsorption energy is the largest when the rare gas atoms are in the bridge position except for He atom. Rare gas atoms lose electrons when they have been adsorbed on Pu（100） surface, while Pu atoms gain electrons, and the number of charge transfer is the largest for Xe atom. Difference electron density results show that for Xe atom in bridge and hollow position, distinct charge redistribution can be seen clearly, which shows that Xe atom can be more easily polarized and may have some reactions with the Pu（100） surface, and polarization effect increases from He to Xe atom.