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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.


Algorithm flow chart for calculation using IAC approximation.
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Related In: Results  -  Collection

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f3: Algorithm flow chart for calculation using IAC approximation.

Mentions: We used custom-made code that uses an algorithm (Figure 3) to calculate photoelectron intensity for every energy level. First, we read atomic coordinate, radial matrix element, phase shift, coefficient of atomic orbital, and kinetic energy of each molecular orbital from the _Inp file. Each row of _Inp file has information for the different independent atomic orbitals. The angles θk and ɸk of the detector can be selected to define the region of interest. The polarization θε was determined from incidence angle θin; the wave vector was determined from kinetic energy and detector angle. Then photoelectron intensity for one orbital can be calculated. By summing all terms for each molecular orbital then squaring the absolute value of the result, equation (1) was calculated with these variables by increasing θk and ɸk. The calculated photoelectron intensity with IAC approximation was written to the _Result file as a function of θk and ɸk (Table 2). This process gives the photoelectron intensity as a function of analyzer position for a given sample and photon.


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

Park SH, Kwon S - Sci Data (2016)

Algorithm flow chart for calculation using IAC approximation.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f3: Algorithm flow chart for calculation using IAC approximation.
Mentions: We used custom-made code that uses an algorithm (Figure 3) to calculate photoelectron intensity for every energy level. First, we read atomic coordinate, radial matrix element, phase shift, coefficient of atomic orbital, and kinetic energy of each molecular orbital from the _Inp file. Each row of _Inp file has information for the different independent atomic orbitals. The angles θk and ɸk of the detector can be selected to define the region of interest. The polarization θε was determined from incidence angle θin; the wave vector was determined from kinetic energy and detector angle. Then photoelectron intensity for one orbital can be calculated. By summing all terms for each molecular orbital then squaring the absolute value of the result, equation (1) was calculated with these variables by increasing θk and ɸk. The calculated photoelectron intensity with IAC approximation was written to the _Result file as a function of θk and ɸk (Table 2). This process gives the photoelectron intensity as a function of analyzer position for a given sample and photon.

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.