Structures and energetics of hydrocarbon molecules in a wide hydrogen chemical potential range

TL;DR

This study explores the lowest-energy structures of hydrocarbon molecules across various hydrogen chemical potentials using genetic algorithms and quantum calculations, providing insights relevant to astronomy and nano-diamond growth.

Contribution

It introduces a comprehensive set of hydrocarbon structures analyzed over a wide hydrogen chemical potential range, combining genetic algorithms with ab initio calculations for the first time.

Findings

Identified lowest-energy hydrocarbon structures for C_{m}H_{n} molecules (m=1-18, n=0-2m+2).

Provided structural data useful for astronomical spectra interpretation.

Offered insights into nano-diamond nucleation processes.

Abstract

We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical potential is applied for the search. The resultant low-energy structures are further studied by ab initio quantum chemical calculations. The lowest-energy structures are presented with several additional low-energy structures for comparison. The results are expected to provide useful information for some unresolved astronomical spectra and the nucleation of growth of nano-diamond film.