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采用密度泛函理论(DFT)结合周期模型方法研究了CO分子在δ-Pu(111)面的吸附行为。计算结果表明,CO/Pu(111)最稳定的吸附方式为C端hcp心式垂直吸附,其吸附能为-1.764 eV(自旋极化)和-1.791(无自旋极化)。fcc心式垂直吸附为次稳定吸附态,吸附能与hcp心式垂直吸附相差很小。CO与Pu配位数目是决定化学吸附的主要因素,配位的Pu原子数目越多,化学成键越稳定,两者间的相互作用主要源于CO分子杂化轨道和Pu原子杂化轨道的贡献。在较低温度下CO在Pu(111)表面倾向于以分子态吸附。
Adsorption behavior of CO on δ-Pu (111) surface was investigated by using density functional theory (DFT) combined with periodic model. The calculated results show that the most stable adsorption mode for CO / Pu (111) is the C-terminal hcp-type vertical adsorption with adsorption energies of -1.764 eV (spin polarization) and -1.791 (spin-polarization free). fcc vertical adsorption of hearts for the second stable adsorption state, adsorption and hcp heart vertical adsorption of a small difference. The coordination number of CO and Pu are the main factors that determine the chemisorption. The more the number of coordinated Pu atoms, the more stable the chemical bonding, the interaction between CO and Pu atoms is mainly due to the hybrid orbitals of CO molecule and hybrid atom of Pu atom contribution. At lower temperatures, CO tends to adsorb molecularly on the Pu (111) surface.