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NTIS 바로가기Diamond and related materials, v.81, 2018년, pp.103 - 107
Maruyama, Mina (Corresponding author.) , Okada, Susumu
Abstract Based on first-principles total-energy calculations, we investigated the geometric, electronic, and spin structures of two-dimensional honeycomb networks of polymerized C40. Our calculations showed that the polymerized C40 possesses two polymeric structures that are statically and dynamica...
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The total energy under 2× 2 ×1 k-mesh is lower by 5meV/atom than that under 8× 8 ×1 k-mesh, so that the choice of k-mesh is sufficient to describe the relative stability of the C40 polymers.
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