An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space

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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Bibliographic Details
Main Authors: Dobromir A. Kalchevski, Stefan K. Kolev, Dimitar V. Trifonov, Ivan G. Grozev, Hristiyan A. Aleksandrov, Valentin N. Popov, Teodor I. Milenov
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Nanomaterials
Subjects:
DFTB2
carbon cluster
metadynamics
hydrogenation
nitrogenation
amination
Online Access:https://www.mdpi.com/2079-4991/15/14/1110
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