摘要
利用第一性原理确定了四苯基卟啉分子的结构模型,结果表明分子中的苯环与卟吩骨架的夹角为55°,且苯环的自由旋转导致卟吩骨架略微偏离平面形状。再利用紫外光电子谱(UPS)研究了四苯基卟啉在Ru(0001)面的沉积过程,饱和沉积后出现了分子的4个特征峰。对UPS的DV-Xα分析解释了上述光电子谱中四个特征峰的物理起源。
The structure model of 5,10,15,20-meso-tetmphenylporphyrin has been optimized by the first-principle calculation. The result shows that the angle between the benzenes and the porphine plane is 55°, and the rotation of the benzenes lead to a slight bending of the perphine plane. The 5, 10, 15,20-meso-tetmphenylporphyrin grown on Ru（0001 ） surface was characterized with ultraviolet photoemission spectroscopy （UPS） ,four features emerge below the Fermi level. The DV-Xα analysis explained the physical origin of the four features observed in the UPS spectra.
出处
《真空科学与技术学报》
EI
CAS
CSCD
北大核心
2007年第5期395-399,共5页
Chinese Journal of Vacuum Science and Technology
关键词
四苯基卟啉
第一性原理
紫外光电子谱
自洽场DV-Xα方法
5, 10, 15,20-meso-tetraphenylporphyrin, First-principle, Ultraviolet photoemission spectroscopy, Selfconsistent field DV-Xα method
