摘要
文章以苯环在萘表面的吸附模型作为研究对象,对比了传统密度泛函方法和色散校正密度泛函方法计算π-π叠合能的差异。结果表明,传统的密度泛函方法无法估计弱的相互作用力。使用色散校正后,可有效提高计算结果的精确度。其中,GGA/PBE-Grimme和GGA/PBE-TS方法计算得出的结果更接近文献中使用MP2方法计算的值。
In the work, the benzene-naphthalene interactions were modeled. functional method （DFT-D） were taken to calculate the stacking energies. The The traditional density functional method （DFT） and dispersion corrected density results show that the traditional DFT methods were poor to evaluate the weak interactions. Adding dispersion corrections could improve the accuracy of the results. The results of GGA/PBE-Grimme and GGA/PBE-TS were very close to the results that reported in the literatures.
出处
《广东化工》
CAS
2015年第10期38-38,51,共2页
Guangdong Chemical Industry
基金
国家自然科学基金青年基金(21406039)
关键词
密度泛函方法
色散校正密度泛函方法
π-π叠合
Density functional method
Dispersion corrected density functional method
π-πstacking interactions
