摘要
采用广义梯度密度泛函理论(GGA)的BLYP方法结合周期性平板模型,以原子簇Cu41为模拟表面,对DOPA醌分子在Cu(100)表面不同位置的吸附模型进行了构型优化、能量计算以及Mulliken布居分析,结果表明通过相邻的羰基垂直吸附在表面的桥位是其最佳吸附方式,吸附能为247.2310kJ/mol;其次为顶位、顶位R45和穴位,吸附能分别为227.7162kJ/mol、220.7305kJ/mol和217.8456kJ/mol。Mulliken布居分析结果表明整个吸附体系发生了由Cu原子向DOPA醌分子的电荷转移。
The adsorption of DOPA quinone with the different sites of Cu（100） surface has been studied with periodic slab model by BLYP approach of the generalized gradient approximation（GGA） within the framework of density functional theory（ DFT） . Cu41 cluster is used to simulate the surface. The equilibrium geometry, adsorption energy and Mulliken population analysis of DOPA quinine on different sites on Cu （ 100 ） surface is predicted. The present calculations show that it was more favorable than other adsorption sites for the DOPA quinone to bond to the Bridge site via carbenyl with the molecular anis perpendicular to the surface, with its adsorption energy of 247. 2310 kJ/mol, while top, topR45 and hole sites were less stable than the bridge one, with their adsorption energies of 227. 7162 kJ/mol, 220. 7305 kJ/mol and 217. 8456kJ/mol. The Mulliken population analysis indicated that the charges transferred from Cu atoms to DOAP quinone molecule.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2008年第6期686-690,共5页
Chemical Research and Application
基金
重庆大学研究生科技创新基金
