.png){kind=icon}
返回
kMappy: A Python program for simulation and data analysis in photoemission tomography
.png){kind=icon}
OA
AI
DOI：10.1016/j.cpc.2021.107905.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Ultra-violet photoemission spectroscopy is a widely-used experimental technique to investigate the valence electronic structure of surfaces and interfaces. When detecting the intensity of the emitted electrons not only as a function of their kinetic energy, but also depending on their emission angle, as is done in angle-resolved photoemission spectroscopy (ARPES), extremely rich information about the electronic structure of the investigated sample can be extracted. For organic molecules adsorbed as well-oriented ultra-thin films on metallic surfaces, ARPES has evolved into a technique called photoemission tomography (PT). By approximating the final state of the photoemitted electron as a free electron, PT uses the angular dependence of the photocurrent, a so-called momentum map or k-map, and interprets it as the Fourier transform of the initial state's molecular orbital, thereby gaining insights into the geometric and electronic structure of organic/metal interfaces. In this contribution, we present kMappy which is a Python program that enables the user, via a PyQt-based graphical user interface, to simulate photoemission momentum maps of molecular orbitals and to perform a one-to-one comparison between simulation and experiment. Based on the plane wave approximation for the final state, simulated momentum maps are computed numerically from a fast Fourier transform (FFT) of real space molecular orbital distributions, which are used as program input and taken from density functional calculations. The program allows the user to vary a number of simulation parameters, such as the final state kinetic energy, the molecular orientation or the polarization state of the incident light field. Moreover, also experimental photoemission data can be loaded into the program, enabling a direct visual comparison as well as an automatic optimization procedure to determine structural parameters of the molecules or weights of molecular orbitals contributions. With an increasing number of experimental groups employing photoemission tomography to study molecular adsorbate layers, we expect kMappy to serve as a helpful analysis software to further extend the applicability of PT. (C) 2021 The Author(s). Published by Elsevier B.V.
Keyword:
Angle-resolved photoemission
spectroscopy
Photoemission tomography
Python-based simulation tool
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.4
论文数:
1.2W
被引数:
3.7W
机构
引用论文
Understanding the photoemission distribution of strongly interacting two-dimensional overlayers.png)
PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏分享收藏Combined orbital tomography study of multi-configurational molecular adsorbate systemsNATURE COMMUNICATIONSOAAI
NATURE COMMUNICATIONSIF15.7
OAAI分享收藏
查看更多内容