arXiv subjects

Gunn Kim

Publications and source records attributed to Gunn Kim.

51 records · Page 3Linked to original sources

arXiv2010

Electrical transport in small bundles of single-walled carbon nanotubes: intertube interaction and effects of tube deformation

We report a combined electronic transport and structural characterization study of small carbon nanotube bundles in field-effect transistors (FET). The atomic structures of the bundles are determined by electron diffraction using an observation window built in the FET. The single-walled nanotube bundles exhibit electrical transport characteristics sensitively dependent on the structure of individual tubes, their arrangements in the bundle, deformation due to intertube interaction, and the orientation with respect to the gate electric field. Our ab-initio simulation shows that tube deformation in the bundle induces a bandgap opening in a metallic tube. These results show the importance of intertube interaction in electrical transport of bundled nanotubes.

cond-mat.mes-hall↗

arXiv2010

Dissociation of ssDNA - Single-Walled Carbon Nanotube Hybrids by Watson-Crick Base Pairing

The unwrapping event of ssDNA from the SWNT during the Watson-Crick base paring is investigated through electrical and optical methods, and binding energy calculations. While the ssDNA-metallic SWNT hybrid shows the p-type semiconducting property, the hybridization product recovered metallic properties. The gel electrophoresis directly verifies the result of wrapping and unwrapping events which was also reflected to the Raman shifts. Our molecular dynamics simulations and binding energy calculations provide atomistic description for the pathway to this phenomenon. This nano-physical phenomenon will open up a new approach for nano-bio sensing of specific sequences with the advantages of efficient particle-based recognition, no labeling, and direct electrical detection which can be easily realized into a microfluidic chip format.

cond-mat.mes-hall↗

arXiv2010

Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a first-principles method, we investigate the electronic structures of bundles consisting of two or three CNTs and the effects of the electric field applied perpendicular to the bundle axis. The applied field causes band gap closure in semiconducting bundles, while a gap opening occurs in metallic ones, which enables considerable modulation of bundle conductivity. The modulation effect originates from symmetry breaking due to electrostatic screening between the adjacent tube walls.

cond-mat.mes-hall↗

arXiv2010

First-principles study of ultrathin (2 \times 2) Gd nanowires encapsulated in carbon nanotubes

Using density functional calculations, we investigate the structural and magnetic properties of ultrathin Gd and Gd-carbide nanowires (NWs) encapsulated in narrow carbon nanotubes (CNTs). The equilibrium geometry of an encapsulated (2 \times 2) Gd-NW is markedly different from that of bulk Gd crystals. The charge-density analysis shows pronounced spin-dependent electron transfer in the encapsulated Gd-NW in comparison with that of Gd-carbide NWs. We conclude that Gd-CNT hybridization is primarily responsible for both the structural difference and electron transfer in the encapsulated Gd-NW.

cond-mat.mtrl-sci↗

arXiv2010

Multiple Localized States and Magnetic Orderings in Partially Open Zigzag Carbon Nanotube Superlattices: An Ab Initio Study

Using first-principles calculations, we examine the electronic and magnetic properties of partially open zigzag carbon nanotube (CNT) superlattices. It is found that depending on their opening degree, these superlattices can exhibit multiple localized states around the Fermi energy. More importantly, some electronic states confined in some parts of the structure even have special magnetic orderings. We demonstrate that, as a proof of principle, some partially open zigzag CNT superlattices are by themselves giant (100%) magnetoresistive devices. Furthermore, the localized(and spin-polarized) states as well as the band gaps of the superlattices could be further modulated by external electric fields perpendicular to the tube axis, and a bias voltage along the tube axis may be used to control the conductance of two spin states. We believe that these results will open the way to the production of novel nanoscale electronic and spintronic devices.

cond-mat.mtrl-sci↗

arXiv2009

Electronic and Magnetic Properties of Partially-Open Carbon Nanotubes

On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of the opening. A partially-open armchair CNT is converted from a metal to a semiconductor, and then to a spin-polarized semiconductor by increasing the length of the opening on the wall. Spin-polarized states become increasingly more stable than nonmagnetic states as the length of the opening is further increased. In addition, external electric fields or chemical modifications are usable to control the electronic and magnetic properties of the system. We show that half-metallicity may be achieved and the spin current may be controlled by external electric fields or by asymmetric functionalization of the edges of the opening. Our findings suggest that partially-open CNTs may offer unique opportunities for the future development of nanoscale electronics and spintronics.

cond-mat.mtrl-sci↗

arXiv2009

Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$

We investigated the effect of on-site Coulomb interactions on the structural and magnetic ground state of the fullerene C$_{20}$ based on density-functional-theory calculations within the local density approximation plus on-site Coulomb corrections (LDA+$U$). The total energies of the high symmetry ($I_{h}$) and distorted ($D_{3d}$) structures of C$_{20}$ were calculated for different spin configurations. The ground state configurations were found to depend on the forms of exchange-correlation potentials and the on-site Coulomb interaction parameter $U$, reflecting the subtle nature of the competition between Jahn-Teller distortion and magnetic instability in fullerene C$_{20}$. While the non-magnetic state of the distorted $D_{3d}$ structure is robust for small $U$, a magnetic ground state of the undistorted $I_{h}$ structure emerges for $U$ larger than 4 eV when the LDA exchange-correlation potential is employed.

cond-mat.mtrl-sci↗

arXiv2009

Hydrogen adsorption on hexagonal silicon nanotubes

We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding energies for the most stable physisorbed configurations are calculated to be less than 0.1 eV. The energy barriers are also investigated for dissociation of H2 molecules. Finally, we consider encapsulation of H2 molecules in SiNTs. The possibility of SiNTs as hydrogen storage materials is discussed.

cond-mat.mtrl-sci↗

arXiv2008

Monovacancy-induced magnetism in graphene bilayers

Vacancy-induced magnetism in graphene bilayers is investigated using spin-polarized density functional theory calculations. One of two graphene layers has a monovacancy. Two atomic configurations for bilayers are considered with respect to the position of the monovacancy. We find that spin magnetic moments localized at the vacancy site decreases by ~10 % for our two configurations, compared with the graphene monolayer with a monovacancy. The reduction of the spin magnetic moment in the graphene bilayers is attributed to the interlayer charge transfer from the adjacent layer to the layer with the monovacancy, compensating for spin magnetic moments originating from quasilocalized defect state.

cond-mat.other↗

arXiv2008

Modification of the electronic structure in a carbon nanotube with the charge dopant encapsulation

We present the first-principles study of effects of the charge dopants such as Cesium and Iodine encapsulated on the electronic structure of carbon nanotubes. An encapsulated cesium atom donates an electron to the nanotube and produces donor-like states below the conduction bands. In contrast, an iodine trimer (I$_{3}$) accepts an electron from the nanotube and produces an acceptor-like state above the valance band maximum. We find that a Cs atom inside a metallic armchair carbon nanotube gives rise to spatial oscillations of the density of states near the Fermi level.

cond-mat.mtrl-sci↗

arXiv2007

Monovacancy and Substitutional Defects in Hexagonal Silicon Nanotubes

We present a first-principle study of geometrical and electronic structure of hexagonal single-walled silicon nanotubes with a monovacancy or a substitutional defect. The C, Al or P atoms are chosen as substitutional impurities. It is found that the defect such as a monovacancy or a substitutional impurity results in deformation of the hexagonal single-walled silicon nanotube. In both cases, a relatively localized unoccupied state near the Fermi level occurs due to this local deformation. The difference in geometrical and electronic properties of different substitutional impurities is discussed.

cond-mat.mtrl-sci↗

arXiv2006

Electron orbital valves made of multiply connected armchair carbon nanotubes with mirror-reflection symmetry: tight-binding study

Using the tight-binding method and the Landauer-Büttiker conductance formalism, we demonstrate that a multiply connected armchair carbon nanotube with a mirror-reflection symmetry can sustain an electron current of the $π$-bonding orbital while suppress that of the $π$-antibonding orbital over a certain energy range. Accordingly, the system behaves like an electron orbital valve and may be used as a scanning tunneling microscope to probe pairing symmetry in d-wave superconductors or even orbital ordering in solids which is believed to occur in some transition-metal oxides.

cond-mat.other↗

arXiv2005

Encapsulation and polymerization of acetylene molecules inside a carbon nanotube

We study the energetics of acetylene (${\rm C_2H_2}$) molecules inside a carbon nanotube (CNT) using the {\it ab initio} pseudopotential method. The encapsulation energy of a single ${\rm C_2H_2}$ molecule into the nanotube and the formation energy of ${\rm (C_2H_2)}_n$@CNT are calculated. We investigate whether a polyacetylene chain can be produced by fusion of the close-packed acetylene molecules inside the CNT and find that there is practically no activation barrier to polymerization. We propose to employ this method to obtain straight, perfectly isolated, and single-stranded polyacetylene chains encapsulated inside CNTs, which may be used for molecular electronic devices.

cond-mat.other↗

arXiv2005

Reduction of Activation Energy Barrier of Stone-Wales Transformation in Endohedral Metallofullerenes

We examine effects of encapsulated metal atoms inside a C$_{60}$ molecule on the activation energy barrier to the Stone-Wales transformation using {\it ab initio} calculations. The encapsulated metal atoms we study are K, Ca and La which nominally donate one, two and three electrons to the C$_{60}$ cage, respectively. We find that isomerization of the endohedral metallofullerene via the Stone-Wales transformation can occur more easily than that of the empty fullerene owing to the charge transfer. When K, Ca and La atoms are encapsulated inside the fullerene, the activation energy barriers are lowered by 0.30, 0.55 and 0.80 eV, respectively compared with that of the empty C$_{60}$ (7.16 eV). The lower activation energy barrier of the Stone-Wales transformation implies the higher probability of isomerization and coalescence of metallofullerenes, which require a series of Stone-Wales transformations.

cond-mat.mes-hall↗

arXiv2005

Fano Resonance and Orbital Filtering in Multiply Connected Carbon Nanotubes

We investigate the electron transport in multiply connected metallic carbon nanotubes within the Landauer-Büttiker formalism. Quasibound states coupled to the incident $π^{*}$ states give rise to energy levels of different widths depending on the coupling strength. In particular, donorlike states originating from heptagonal rings are found to give a very narrow level. Interference between broad and narrow levels produces Fano-type resonant backscattering as well as resonant tunneling. Over a significantly wide energy range, almost perfect suppression of the conduction of $π^{*}$ electrons occurs, which may be regarded as filtering of particular electrons ($π$-pass filter).

cond-mat.mes-hall↗