Abstract
Newly emerging experimental techniques such as nano-ARPES are expected to provide an opportunity to measure the electronic properties of nano-materials directly. However, the interpretation of the spectra is not simple because it must consider quantum mechanical effects related to the measurement process itself. Here, we demonstrate a novel approach that can overcome this problem by using an adequate simulation to corroborate the experimental results. Ab initio calculation on arbitrarily-shaped or chemically ornamented nano-structures is elaborately correlated to photoemission theory. This correlation can be directly exploited to interpret the experimental results. To test this method, a direct comparison was made between the calculation results and experimental results on highly-oriented pyrolytic graphite (HOPG). As a general extension, the unique electronic structures of nano-sized graphene oxide and features from the experimental result of black phosphorous (BP) are disclosed for the first time as supportive evidence of the usefulness of this method. This work pioneers an approach to intuitive and practical understanding of the electronic properties of nano-materials.
Highlights
Large molecules with sizes up to several nano-meters are intermediate in size between small molecules and ordered crystals, and have many interesting properties
independent atomic center approximations (IAC) includes a realistic measurement process in the formalism; this process is neglected in other calculations that use plane wave approximation (PW) as the final state
The validity of this method was confirmed by comparing simulation results of the nano-sized graphite single layer without orientation order, to the experimental ARPES results of highly-oriented pyrolytic graphite (HOPG)
Summary
Emerging experimental techniques such as nano-ARPES are expected to provide an opportunity to measure the electronic properties of nano-materials directly. The present report attempts to determine the electronic structures of nano-sized materials by ARPES simulation that uses IAC performed on wavefunctions obtained from ab initio calculation. 26, we tried to compare the trends of the electronic structure; we believe that this comparison is analogous to the relationship of nano-graphene to a graphite single crystal The geometry of this molecule was fully optimized using PBEh1PBE/sto-3g level of theory[22]. If we assume that an incomplete undulator geometry resulted in incomplete polarization of 99.9% along the x axis and 0.1% along the y or z axis, the simulation reproduces the low energy band structures (Fig. 5b, bottom panel), which are similar to those seen in the ref. The method simplifies the task of interpreting results of experiments on nano-materials
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