摘要
采用量子力学的密度泛函理论计算电路板生产图形电镀后Cu(110)的表面和吸附了Cu^(2+)、Sn^(2+)与Pb^(2+)及其相应原子的Cu(110)c(2×1)表面的原子结构,得各种参数。再计算上述离子或原子在Cu(110)表面的穴位位置吸附后的吸附能量,并求出吸附后各吸附体系的轨道布居数和态密度分析。结果表明:比吸附原子,3种离子的吸附能都较低,易吸附在Cu(110)表面,都是电路板中引起电迁移的主要因素。同时态密度计算表明:在Cu(110)c(2X1)表面的吸附结构下,吸附的Cu^(2+)和金属衬底之间的结合,是由于最表层Cu价电子和Cu^(2+)的3p态电子的相互作用;吸附的Pb^(2+)和金属衬底之间的结合,是由于最表层Cu价电子和Pb^(2+)的5p态电子的相互作用。
By using density functional theory（DFT） quantum mechanics procedure calculation,the Cu（110） surface after PCB＇s process-pattern plating,and surface atomic geometry,structure and electronic structure relaxation with the adsorption of Cu^（2＋）,Sn^（2＋） Pb^（2＋） and the corresponding atomic on Cu（110） c（2×1） surface have been studied,and various structural parameters obtained.The adsorption energies have been respectively carried out for these ions or atoms adsorption of hollow point location on Cu（110） surface,and the atomic populations and DOS were gained for each adsorption system.The result of calculation and analysis shows that：Compared with atomic adsorption,the adsorption energies of three ions were lower,and the ions are the main factors causing electro-migration.Meanwhile DOS calculation shows：the cohesive effect between Cu^（2＋） and the substrate cu（110） c （2×1） surface is essentially due to the Cu valence electron -Cu^（2＋） 3p interaction and the cohesive effect between Pb^（2＋） and the substrate cu（110） c （2×1） surface is essentially due to the Cu valence electron -Pb^（2＋） 5p interaction.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2011年第2期234-238,共5页
Computers and Applied Chemistry
