Dataset supporting the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)"

Name: Dataset supporting the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)"
Creator: Ruffieux, Pascal; Torres, Tomás; Sun, Qiang; Fasel, Roman; Mateo, Luis M.; Bottari, Giovanni; Lorente, Nicolás; Robles, Roberto
Published: 2022-03-07T00:00:00+08:00

Zenodo2022-03-07 更新2026-04-07 收录

电子结构计算

吸附模拟

数据链接：

https://zenodo.org/record/6334671 数据链接链接失效反馈

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资源简介：

Dataset corresponding to theoretical calculations in the paper "<em>Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)</em>" DOI: 10.1021/jacs.0c07781. List of files: Several folders corresponding to the figures of the paper. They contain: .siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159). CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (https://jp-minerals.org/vesta/en/). .agr: grace files (https://plasma-gate.weizmann.ac.il/Grace/).

提供机构：

Ruffieux, Pascal; Torres, Tomás; Sun, Qiang; Fasel, Roman; Mateo, Luis M.; Bottari, Giovanni; Lorente, Nicolás; Robles, Roberto

创建时间：

2022-03-07