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Theoretical Insights into Fullerenes Adsorbed on Surfaces: Comparison with STM Studies
Summary Theoretical investigations of electronic structures and other characteristics of fullerenes (C60, etc.) using all-electron mixed basis approaches, which are superior to pseudopotential approaches with regard to core treatments, are reviewed in connection with Scanning Tunneling Microscopy (STM) measurements of fullerenes adsorbed on substrates. A universal feature of the Partial Density of States (PDOS) of the HOMO and LUMO levels is discussed and compared successfully with STM images measured by Hashizume et al. When electron charge transfer occurs from substrates, it is pointed out that anomalous intermolecular interactions may appear between fullerenes, due to induced dipoles. This possibility is discussed in detail using a simple analysis. On the other hand, when fullerene samples are irradiated by laser light etc., it is pointed out that, due to electronic excitations, special fullerene orientation may be favored at surfaces. This behavior is explained in terms of an ab initio result for low-temperature simple cubic phases of C60. Some STM experimental evidence concerning these new features of fullerenes is briefly described and compared with theory.
Theoretical Insights into Fullerenes Adsorbed on Surfaces: Comparison with STM Studies
Summary Theoretical investigations of electronic structures and other characteristics of fullerenes (C60, etc.) using all-electron mixed basis approaches, which are superior to pseudopotential approaches with regard to core treatments, are reviewed in connection with Scanning Tunneling Microscopy (STM) measurements of fullerenes adsorbed on substrates. A universal feature of the Partial Density of States (PDOS) of the HOMO and LUMO levels is discussed and compared successfully with STM images measured by Hashizume et al. When electron charge transfer occurs from substrates, it is pointed out that anomalous intermolecular interactions may appear between fullerenes, due to induced dipoles. This possibility is discussed in detail using a simple analysis. On the other hand, when fullerene samples are irradiated by laser light etc., it is pointed out that, due to electronic excitations, special fullerene orientation may be favored at surfaces. This behavior is explained in terms of an ab initio result for low-temperature simple cubic phases of C60. Some STM experimental evidence concerning these new features of fullerenes is briefly described and compared with theory.
Theoretical Insights into Fullerenes Adsorbed on Surfaces: Comparison with STM Studies
Ohno, Kaoru (author) / Kawazoe, Yoshiyuki (author)
2000-01-01
30 pages
Article/Chapter (Book)
Electronic Resource
English
Lower Unoccupied Molecular Orbital , Scan TUnneling Microscopy , Scan TUnneling Microscopy Image , Theoretical Insight , Induce Dipole Moment Engineering , Electronics and Microelectronics, Instrumentation , Science, general , Materials Science, general , Surfaces and Interfaces, Thin Films , Optical and Electronic Materials , Solid State Physics
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