Data for: Electric Fields Can Assist Prebiotic Reactivity on Hydrogen Cyanide Surfaces
https://doi.org/10.71870/m5z3-m463
In this study, we use quantum chemical methods to predict the hydrogen cyanide (HCN) crystal morphology, and investigate its plausible catalytic properties.
Periodic electronic structure calculations on HCN bulk crystal and slab models, at the PBE-D3BJ level of theory, were performed with the program VASP 6.4.1.
Geometry optimizations on linear HCN chains were performed at the B3LYP-D3BJ/6-311++G(d,p) level of theory with the program Gaussian16 revision B.01. Single-point calculations with DLPNO-CCSD(T)/aug-cc-pVTZ were carried out using ORCA version 6.0.1.
Content
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README.txt
linear_chains/
electric_fields/
HCN-HNC_isomerization/
deprotonation/
isolated-species/
neutral-chain/
protonation/
bulk_slabs/
HCN-bulk/
HCN-slabs/
inputfiles/
s-[hkl]/
kpointsfile/
n-[n]/
wulff-contructions/
DFT-data/
interpolated-data/
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Folder and file descriptions
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- linear_chains: it contains Gaussian 16 and ORCA 6.0.1 calculations on HCN linear chains.
- bulk_slabs: it contains VASP 6.4.1 periodic calculations on bulk and slabs of the HCN crystal.
See README.txt for more information.
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Documentation files
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Funding agency:
- Swedish Research Council
Opens a new window at ror.org.
ROR
Award number:
2020-04305
Award title:
Computational Astrobiology: The Rise of Macromolecules
Funding information:
The goal of this project is to enhance our knowledge of chemical structures and processes that may play a role in life’s possible origins. We will apply quantum chemical calculations to study the properties and reactions of in particular hydrogen cyanide, one of the most abundant and widely distributed organic molecules in astrochemical environments.Together with collaborators, we aim to answer the following questions:How can heterocycles, including nucleobase-analogs, form from HCN polymers?What is the catalytic potential of HCN nanocrystals?What role might co-crystals have on worlds such as Saturn’s moon Titan?What are the next steps in the development of computational astrobiology?State-of-the-art computational methods, including steered ab initio molecular dynamics and structure prediction algorithms will be applied to several of these questions for the first time. Outcomes of this research will be concrete predictions of chemical structures and phenomena that will be amenable for verification by low temperature experiments by collaborating groups, by ongoing and future sample-return missions to asteroids and comets, as well as the recently selected Dragonfly mission to Saturn’s moon Titan.
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