吸附在表面的富勒烯C60等高STM图像的计算

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Effat A. Rashed
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引用次数: 0

摘要

利用对称适应HMOs计算了吸附在表面上的C60分子的等高扫描隧道显微镜(STM)图像。考虑了C60的三种吸附取向。C60分子与表面的相互作用只用对称参数处理。投影算子用于生成分子的对称hmo。然后利用Tersoff和Hamann的简单隧道理论,利用这些轨道构建理想的等高STM图像。并与已发表的实验STM图进行了比较。结果表明,对于C60的每一个取向,相同对称的分裂轨道在等高图上具有相似的外观。他们还表明,一个完全简并的分子轨道图只由它的一个或两个组成部分控制。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Calculations of Constant-Height STM Images of Fullerene C60 Adsorbed onto a Surface
Constant-height scanning tunneling microscopy (STM) images of a C60 molecule adsorbed onto a surface were calculated using symmetry-adapted Hückel molecular orbitals (HMOs). Three adsorption orientations of C60 are considered. The interaction between the C60 molecule and the surface was treated using symmetry arguments only. Projection operators were used to generate symmetry-adapted HMOs of the molecule. These orbitals were then used to construct idealized constant-height STM images using the simple tunneling theory of Tersoff and Hamann. A comparison is made with published experimental STM maps. The results show that, for each orientation of C60, split orbitals of the same symmetry have similar appearances in the constant-height maps. They also show that the map of a molecular orbital of a complete degeneracy is dominated by only one or two of its components.
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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