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- W2012121044 abstract "First-principles quantum molecular-dynamics simulations of the structure of hydrogenated amorphous carbon, a-C:H, at two densities (2.0 and 2.9 ${mathrm{g}/mathrm{c}mathrm{m}}^{3}$) have been carried out using the Car-Parrinello method. The results for the low-density structure show good agreement with experiment in the manner in which the hydrogen is incorporated, as judged by agreement with published vibrational density of states and neutron-diffraction data at various levels of deuteration. The simulation reproduces the position and magnitude of the hydrogen features in the pair-correlation function $G(r)$ obtained from neutron diffraction. The nonhydrogenated carbon atoms are predominantly ${mathrm{sp}}^{2}$ hybridized and the hydrogen atoms are largely ``sandwiched'' between layers of ${mathrm{sp}}^{2}$ atoms. The simulated high-density structure has a majority of nonhydrogenated carbon atoms with ${mathrm{sp}}^{3}$ hybridization. The results of this study show that a useful test for confirming the high-density a-C:H structure is the presence of a small C-C-C bond angle and the occurrence of C-H bond stretching frequencies above 3100 ${mathrm{cm}}^{mathrm{ensuremath{-}}1}$." @default.
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- W2012121044 title "<i>Ab initio</i>simulation of structure in amorphous hydrogenated carbon" @default.
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- W2012121044 doi "https://doi.org/10.1103/physrevb.62.3071" @default.
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