JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 86(3) 2017年3月 [査読有り]
We provide a theoretical proof of the protected degeneracy in zero modes found in a set of molecular structures called the vacancy-centered hexagonal armchair nanographene (VANG). Recently, two of the authors (G.K.S, K.K.), T. Enoki, and I. Maruya...
Journal of Computational and Theoretical Nanoscience 13(8) 4883-4887 2016年8月 [査読有り]
We propose rules to determine the charge-Transfer rates (CTR) from hydrogen to graphene in a wide range of coverage. Based on first-principle calculations, the inherent correlation between CTR and the number of hydrogen atoms (coverage) is detecte...
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 85(8) 2016年8月 [査読有り]
Deriving mathematical expressions for two zero modes for a pi-band tight-binding model, we identify a class of bipartite graphs having the same number of subgraph sites, where each graph represents one of the vacancy-centered hexagonal armchair na...
Advanced Science, Engineering and Medicine 8(6) 421-426 2016年6月 [査読有り]
Based on density functional theory, we investigate the interaction between a hydrogen molecule and a hydrogenated vacancy V11in graphene surface. V11is graphene mono-vacancy with two hydrogen atoms adsorbed at the edge of vacancy. The hydrogen mol...
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 42(37) 23691-23697 2017年9月 [査読有り]
We investigated the minimum energy pathways and energy barriers of reversible reaction (V-111 + H-2 <-> V-221) based upon calculations using density functional theory. We find a comparable activation barrier of around 1.3 eV for both the dis...
" target="_blank">Magnetic correlation effects by the topological zero mode in a hydrogenated graphene vacancy
Electron correlation effects caused by the topological zero mode of a<br />
hydrogenated graphene vacancy, , with three adsorbed hydrogen atoms is<br />
discussed theoretically. A Kondo model is derived from the multi-reference<br />
repr...
correlation in the cuprate superconductors --- bilayer vs single layer" target="_blank">Orbital mixture effect on the Fermi surface- correlation in the cuprate superconductors --- bilayer vs single layer
By constructing two-orbital models from first<br />
principles, we have obtained a systematic correlation between the Fermi surface<br />
warping and the evaluated for various bilayer as well as single-layer<br />
cupra...