苝四羧酸二酐在Si(001)-2×1表面的吸附

Adsorption of PTCDA on Si(001) - 2 × 1 surface.

作者信息

Suzuki Takayuki, Yoshimoto Yoshihide, Yagyu Kazuma, Tochihara Hiroshi

机构信息

Department of Electronics Engineering and Computer Science, Fukuoka University, Fukuoka 814-0180, Japan.

Department of Applied Mathematics and Physics, Tottori University, Tottori 680-8552, Japan.

出版信息

J Chem Phys. 2015 Mar 14;142(10):101904. doi: 10.1063/1.4906118.

DOI:10.1063/1.4906118

PMID:25770493

Abstract

Adsorption structures of the 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) molecule on the clean Si(001) - 2 × 1 surface were investigated using scanning tunneling microscopy (STM) experiments in conjunction with first principles theoretical calculations. Four dominant adsorption structures were observed in the STM experiments and their atomic coordinates on the Si(001) surface were determined by comparison between the experimental STM images and the theoretical simulations. Maximizing the number of the Si-O bonds is more crucial than that of the Si-C bonds in the PTCDA adsorption.

摘要

利用扫描隧道显微镜（STM）实验并结合第一性原理理论计算，研究了3,4,9,10-苝四羧酸二酐（PTCDA）分子在清洁的Si(001)-2×1表面上的吸附结构。在STM实验中观察到四种主要的吸附结构，并通过将实验STM图像与理论模拟进行比较，确定了它们在Si(001)表面上的原子坐标。在PTCDA吸附中，使Si-O键的数量最大化比Si-C键的数量更关键。