4.7 Article

Structure, stability, and optical absorption spectra of small Tin Cx clusters: a first-principles approach

期刊

出版社

OXFORD UNIV PRESS
DOI: 10.1093/mnras/stab2735

关键词

astrochemistry; molecular data; methods: numerical; stars: AGB and post-AGB; stars: carbon; circumstellar matter

资金

  1. MINECO [FPU17/04908]
  2. Ministerio de Ciencia e Innovacion of Spain [PID2019-104924RB-I00]
  3. Junta de Castilla y Leon [VA021G18]
  4. Universidad de Valladolid (GIR Nanostructure Physics)
  5. Spanish MINECO [MAT2017-85089C2-1-R]
  6. European Research Council (ERC) [ERC2013-SYG-610256 NANOCOSMOS]
  7. Comunidad de Madrid via 'Programa de Investigacion Tecnologias' [FOTOART-CM S2018/NMT-4367]

向作者/读者索取更多资源

Titanium carbide molecular clusters are believed to form in the circumstellar envelopes of carbon-rich asymptotic giant branch (AGB) stars, but their detection has been challenging. Computational calculations of small TinCx clusters revealed three-dimensional structures, with absorption features that may aid in their identification in space. Most clusters have sizable electric dipole moments, allowing for detection through radioastronomical observations.
Titanium carbide molecular clusters are thought to form in the circumstellar envelopes of carbon-rich asymptotic giant branch (AGB) stars but, to date, their detection has remained elusive. To facilitate the astrophysical identification of those clusters in AGB and post-AGB environments, the molecular structures and optical absorption spectra of small TinCx clusters, with n = 1-4 and x = 1-4, and some selected larger clusters, Ti3C8, Ti4C8, Ti6C13, Ti7C13, Ti8C12, Ti9C15, and Ti13C22, have been calculated. The density functional formalism, within the B3LYP approximation for electronic exchange and correlation, was used to find the lowest energy structures. Except the clusters having a single Ti atom, the rest exhibit three-dimensional structures. Those are formed by a Ti fragment surrounded in general by carbon dimers. The optical spectra of TinCx, computed by time-dependent density functional theory, using the corrected CAM-B3LYP functional, show absorption features in the visible and near-infrared regions which may help in the identification of these clusters in space. In addition, most of the clusters have sizable electric dipole moments, allowing their detection by radioastronomical observations.

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