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Title: FORMATION AND PROPERTIES OF ASTROPHYSICAL CARBONACEOUS DUST. I. AB-INITIO CALCULATIONS OF THE CONFIGURATION AND BINDING ENERGIES OF SMALL CARBON CLUSTERS

The binding energies of n < 100 carbon clusters are calculated using the ab initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined using density functional theory. The resulting energies are used to compute the work of cluster formation and the nucleation rate in a saturated, hydrogen-poor carbon gas. Compared to classical calculations that adopt the capillary approximation, we find that nucleation of carbon clusters is enhanced at low temperatures and depressed at high temperatures. This difference is ascribed to the different behavior of the critical cluster size. We find that the critical cluster size is at n = 27 or n = 8 for a broad range of temperatures and saturations, instead of being a smooth function of such parameters. The results of our calculations can be used to follow carbonaceous cluster/grain formation, stability, and growth in hydrogen-poor environments, such as the inner layers of core-collapse supernovae and supernova remnants.
Authors:
;  [1] ;  [2]
  1. Department of Physics, Oregon State University, 301 Weniger Hall, Corvallis, OR 97331 (United States)
  2. Department of Physics, University of North Texas, Denton, TX 76203 (United States)
Publication Date:
OSTI Identifier:
22364247
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 800; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; APPROXIMATIONS; ASTROPHYSICS; BINDING ENERGY; CARBON; COMPARATIVE EVALUATIONS; COSMIC DUST; DENSITY FUNCTIONAL METHOD; HYDROGEN; INTERSTELLAR GRAINS; LAYERS; NUCLEATION; SUPERNOVA REMNANTS; SUPERNOVAE