从头算
分子
原子轨道
图像(数学)
分子轨道
计算机科学
扫描隧道显微镜
物理
结晶学
电子
人工智能
化学
量子力学
作者
Ian D. Hands,J L Dunn,C A Bates
标识
DOI:10.1103/physrevb.81.205440
摘要
Using H\"uckel molecular-orbital theory, images are created to represent the electron distributions expected for a ${\text{C}}_{60}$ molecule adsorbed on a substrate. Three different orientations of the ${\text{C}}_{60}$ molecule on the substrate are considered. The effect of the interaction of the molecule with the substrate is treated purely from the basis of symmetry using group theoretical methods. The resulting electron distributions are then used to generate idealized images which represent how the molecule may appear when observed in a scanning tunneling microscope (STM) experiment. Comparison is made with STM images appearing in the literature. It is found that the more complicated ab initio methods usually employed to simulate STM images are not required in order to match observed results. Furthermore, we find that an unequivocal identification of the orbitals responsible for a given STM image cannot be made from analysis of the STM image alone.
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