Three kinds of structures, Cu+(NO)(NO), Cu+(NO)(ON), and Cu+(ON)(ON), with singlet and triplet states, were considered. Their corresponding adsorption energies and Mulliken charges were calculated.

• 考虑了Cu+(NO)(NO)、Cu+(NO)(ON)及Cu+(ON)(ON)这三种构型；计算了它们的吸附能和Mulliken电荷；分析并预测了吸附后可能产生的物种.