Yong‐Hyun Kim

First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular H2 binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and H2 is identified, which is maximized when the empty p(z) orbital of the dopant is highly localized. The calculated binding energies of 0.2-0.6 eV/H2 is suited for reversible hydrogen storage at near standard conditions. The calculated H2 sorpti

Abstract Novel blue‐light‐emitting materials, 9,10‐bis(1,2‐diphenyl styryl)anthracene (BDSA) and 9,10‐bis(4′‐triphenylsilylphenyl)anthracene (BTSA), which are composed of an anthracene molecule as the main unit and a rigid and bulky 1,2‐diphenylstyryl or triphenylsilylphenyl side unit, have been designed and synthesized. Theoretical calculations on the three‐dimensional structures of BDSA and BTSA show that they have a non‐coplanar structure and inhibited intermolecular interactions, resulting i

We investigate the band-gap modification by radial deformation in BN and ${\mathrm{BC}}_{3}$ nanotubes through first-principles pseudopotential density-functional calculations. In zigzag BN nanotubes, radial deformations that give rise to transverse pressures of about 10 GPa decrease the gap from 5 to 2 eV, allowing for optical applications in the visible range. When armchair ${\mathrm{BC}}_{3}$ nanotubes with the gap of about 0.5 eV are collapsed down to the interlayer distance of 3.5 \AA{}, a

The photoluminescence (PL) origin of bright blue emission arising from intrinsic states in graphene quantum dots (GQDs) is investigated. The bright PL of intercalatively acquired GQDs is attributed to favorably formed subdomains composed of four to seven carbon hexagons. Random and harsh oxidation which hinders the energetically favorable formation of subdomains causes weak and redshifted PL.

Using ab initio spin-density-functional calculations, we investigate the electronic and magnetic structures of a ${\mathrm{C}}_{60}$ fullerene during a structural transition to a nanotube segment by a series of Stone-Wales transformations. We find that partly opened intermediate cage structures may acquire a magnetic moment of several Bohr magnetons. Our results offer a possible explanation for the ferromagnetic behavior observed in polymerized ${\mathrm{C}}_{60}$ following exposure to high temp

Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for forming a (5,5) C120 nanocapsule from two C60 fullerene molecules consists of thermal motions around potential basins and ten successive Stone-Wales-type bond rotations after the initial cage-opening process for which energy cost is about 8 eV. Dynamical paths fo

We analyze various potential environments such as electrodes, substrates, gate voltages, and flattening deformations in single-wall C nanotubes in terms of circumferential perturbations on nanotube surfaces. Considering the periodicity of perturbations, we derive selection rules in the subband mixing caused by perturbations. Uniform electric fields perpendicular to the tube axis induce band-gap modification such as opening and closure. Thus, locally applied transverse fields cause significant ba