An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space
We present a theoretical model of the hydrogenation and amination of a primal carbon cluster of the tangled polycyclic type. Hydrogen atoms were introduced via H<sub>2</sub>, while the nitrogen source was NH<sub>3</sub>. The initial chemical processes were modeled using Born–...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-07-01
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| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/15/14/1110 |
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