Dataset supporting the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms. Communications Physics 3, 159 (2020)"
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https://zenodo.org/record/6279108
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资源简介：
Dataset corresponding to theoretical calculations of the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms". Communications Physics 3, 159 (2020). https://doi.org/10.1038/s42005-020-00425-y
Two folders corresponding to pentacene and dihydroheptacene structures on Ag(001):
CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (https://jp-minerals.org/vesta/en/)
.siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159).
创建时间：
2022-05-20
