Evolution of amorphous carbon across densities: an inferential study
arXiv:1712.01437 · doi:10.1016/j.carbon.2018.01.103
Abstract
In this paper, we offer large and realistic models of amorphous carbon spanning densities from 0.95 g/cm3 to 3.5 g/cm3 . The models are designed to agree as closely as possible with experimental diffraction data while simultaneously attaining a local minimum of a density functional Hamilto- nian. The structure varies dramatically from interconnected wrapped and defective sp2 sheets at 0.95 g/cm3 to a nearly perfect tetrahedral topology at 3.5 g/cm3 . Force Enhanced Atomic Refine- ment (FEAR) was used and is shown here to be computationally superior and more experimentally realistic than conventional ab initio melt quench methods. We thoroughly characterize our models by computing structural, electronic and vibrational spectra. The vibrational density of states of the 0.95 g/cm3 model is strikingly similar to monolayer amorphous graphene. Our sp2 /sp3 ratios are close to experimental predictions where available, a consequence of compelling a satisfactory fit for pair correlation function.
arXiv comment7 pages, 5 figures, 1 table
References in corpus (7)
- The SIESTA method for ab initio order-N materials simulation
- Efficient index handling of multidimensional periodic boundary conditions
- Structure determination of disordered materials from diffraction data
- Reverse Monte Carlo modeling of amorphous silicon
- Experimentally Constrained Molecular Relaxation: The Case of Glassy GeSe2
- Realistic inversion of diffraction data for an amorphous solid: the case of amorphous silicon
- Structural Simplicity as a Restraint on the Structure of Amorphous Silicon
Cited by in corpus (5)
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