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Publication date: Jul 26, 2024
The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT (PBE+vdW). The calculated binding affinity on PG and p-Si surface by M062X/6-31G* level of theory and adsorption energies by DFT predicts that PG has higher sensitivity towards DNA nucleic bases compared to p-Si with evident changes in their band structure properties.
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File name | Size | Description |
---|---|---|
PG.zip
MD5md5:61e612b524877f8a75b142c51e49904a
|
32.9 MiB | The Foloowing File contains optimized DNA nucleic bases adsorbed PG structures, OUTPUT files and Band data |
p-Si.zip
MD5md5:75dabf87ddce93760571ba14801cb045
|
30.5 MiB | This file contains, Optimized structures, OUTPUT files and Band data of DNA nucleic bases adsorbed p-Si structures |
2024.112 (version v1) [This version] | Jul 26, 2024 | DOI10.24435/materialscloud:cw-ct |