Yoshio Nishimoto

TL;DR: X-ray absorption near-edge structure analyses demonstrate the formation of a super-reduced state of the POM, namely, [PMo(12)O(40)](27-), which stores 24 electrons, and this electron number can explain the large capacity of thePOM-MCBs.

TL;DR: Evidence is presented that the super-reduction is accompanied by metal-metal bond formation, beginning from the 12th to 14th excess electron transferred to the cluster, and this "semiporous molecular capacitor" structure is likely the reason for the effective electron uptake in POMs.

TL;DR: Through the tailoring of ribbon’s width and edge, the present finding adds a radically new aspect to the understanding of carbon nanotube formation, shedding much light on not only the future chirality tuning, but also contemporary nanomaterials engineering.

TL;DR: The energy and its gradient for the self-consistent-charge density-functional tight-binding (DFTB) method is developed, combined with the fragment molecular orbital (FMO) approach, FMO-DFTB, including an optional a posteriori treatment for dispersion interaction, and its accuracy as well as computational efficiency is evaluated.

TL;DR: QM/MD simulations of ensembles of C(2) molecules on the Ni(111) terrace show that, in the absence of a hexagonal template or step edge, Haeckelite is preferentially nucleated over graphene as a metastable intermediate.