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Modeling angle-resolved photoemission of graphene and black phosphorus nano structures.

Park SH, Kwon S - Sci Data (2016)

Bottom Line: Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results.The simulation results were validated by comparing them to experimental ARPES for highly-oriented pyrolytic graphite.This database provides the calculation method and every file used during the work flow.

View Article: PubMed Central - PubMed

Affiliation: Beamline Division Group of PAL-XFEL Project Headquarters, Pohang university of science and technology, 77 Cheongam-Ro, Nam-Gu, Pohang, Gyeongbuk 790-784, Korea.

ABSTRACT
Angle-resolved photoemission spectroscopy (ARPES) data on electronic structure are difficult to interpret, because various factors such as atomic structure and experimental setup influence the quantum mechanical effects during the measurement. Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results. Applying the independent atomic-center approximation, we used density functional theory calculations and custom-made simulation code to compute photoelectron intensity in given experimental setups for every atomic orbital in poly-aromatic hydrocarbons of various size, and in a molecule of black phosphorus. The simulation results were validated by comparing them to experimental ARPES for highly-oriented pyrolytic graphite. This database provides the calculation method and every file used during the work flow.

No MeSH data available.


Geometry definition for experiment and simulation of ARPES.: direction of emitted photoelectron by incidence photon with polarization . θk: analyzer angle; ɸ: sample rotation angle; ɸtilt: sample tilt angle.
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f1: Geometry definition for experiment and simulation of ARPES.: direction of emitted photoelectron by incidence photon with polarization . θk: analyzer angle; ɸ: sample rotation angle; ɸtilt: sample tilt angle.

Mentions: The geometry of each angle is coded following the conventions suggested by Goldberg et al. (Figure 1) (ref. 9). For the calculation, we set the angle α between incidence X-ray and electron emission to 50° for comparison with experiments that were performed at the 8A2 beamline at the Pohang accelerator laboratory (PAL), Korea.


Modeling angle-resolved photoemission of graphene and black phosphorus nano structures.

Park SH, Kwon S - Sci Data (2016)

Geometry definition for experiment and simulation of ARPES.: direction of emitted photoelectron by incidence photon with polarization . θk: analyzer angle; ɸ: sample rotation angle; ɸtilt: sample tilt angle.
© Copyright Policy - open-access
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC4862321&req=5

f1: Geometry definition for experiment and simulation of ARPES.: direction of emitted photoelectron by incidence photon with polarization . θk: analyzer angle; ɸ: sample rotation angle; ɸtilt: sample tilt angle.
Mentions: The geometry of each angle is coded following the conventions suggested by Goldberg et al. (Figure 1) (ref. 9). For the calculation, we set the angle α between incidence X-ray and electron emission to 50° for comparison with experiments that were performed at the 8A2 beamline at the Pohang accelerator laboratory (PAL), Korea.

Bottom Line: Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results.The simulation results were validated by comparing them to experimental ARPES for highly-oriented pyrolytic graphite.This database provides the calculation method and every file used during the work flow.

View Article: PubMed Central - PubMed

Affiliation: Beamline Division Group of PAL-XFEL Project Headquarters, Pohang university of science and technology, 77 Cheongam-Ro, Nam-Gu, Pohang, Gyeongbuk 790-784, Korea.

ABSTRACT
Angle-resolved photoemission spectroscopy (ARPES) data on electronic structure are difficult to interpret, because various factors such as atomic structure and experimental setup influence the quantum mechanical effects during the measurement. Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results. Applying the independent atomic-center approximation, we used density functional theory calculations and custom-made simulation code to compute photoelectron intensity in given experimental setups for every atomic orbital in poly-aromatic hydrocarbons of various size, and in a molecule of black phosphorus. The simulation results were validated by comparing them to experimental ARPES for highly-oriented pyrolytic graphite. This database provides the calculation method and every file used during the work flow.

No MeSH data available.