PREDICTING STM IMAGES OF MOLECULAR ADSORBATES
PREDICTING STM IMAGES OF MOLECULAR ADSORBATES
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DOI：
10.1016/0039-6028(95)00047-x
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发表时间：
1995-05-20
期刊：
影响因子：
1.9
通讯作者：
CHIANG, S
中科院分区：
文献类型：
--
作者：
HALLMARK, VM;CHIANG, S
扩展休克尔理论构成了一种简单计算方法的基础，用于预测吸附在金属表面上的分子的扫描隧道显微镜图像。描述了该技术的发展，包括吸附物几何形状的选择、电子结构图像的计算以及模型图像与实验和孤立分子计算的比较。该技术被证明可以重现实验观察到的图像特征，如详细的内部结构、分辨率和偏差效应。考虑的体系包括 Pt(111) 上的萘、甘菊环和一系列甲基甘菊环、Rh(111) 上的苯和 CO、Pt(111) 上的石墨和氟苯。
Extended Huckel theory forms the basis of a simple computational method for predicting scanning tunneling microscopy images for molecules adsorbed onto metal surfaces. Development of the technique is described, including adsorbate geometry selection, calculation of electronic structure images, and comparison of the modeled images with both experiment and isolated molecule calculations. This technique is shown to reproduce such experimentally observed image features as detailed internal structure and resolution and bias effects. Systems considered include naphthalene, azulene, and a range of methylazulenes on Pt(111), benzene and CO on Rh(111), graphite, and fluorobenzene on Pt(111).