21507 有限温度におけるグラフェンナノリボンの動的挙動の分子動力学解析(一般講演機械材料・材料科学(2))

概要

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Graphene nanoribbons (GNRs) can be applied to transistors, mass sensors, and carbon supports in fuel cells. Edge-constrained GNRs of various sizes and initial strains are studied using molecular dynamics simulations. To induce strain in GNRs, bond lengths between carbon atoms of the initial configurations of GNR models are varied. The bond length of the energetically stable GNRs is estimated at 1.47 Å. At this bond length, GNRs obviously change the tendencies of their energies, amplitudes, and deformations. Under compressive strain, the out-of-plane deformation of GNRs is caused dominantly by buckling. On the other hand, under tensile strain, the out-of-plane deformation of GNRs is caused by ripples and thermal vibrations. The ripples show regular patterns. It is suggested we can control the amplitudes of the out-of-plane deformations and ripple patterns of GNRs by adjusting their strain.
一般社団法人日本機械学会の論文
2010-03-09