Bandgap Change of Carbon Nanotubes: Effect of Small Tensile and Torsional Strain

We use a simple picture based on the $\pi$ electron approximation to study the bandgap variation of carbon nanotubes with uniaxial and torsional strain. We find (i) that the magnitude of slope of bandgap versus strain has an almost universal behaviour that depends on the chiral angle, (ii) that the sign of slope depends on the value of $(n-m) \bmod 3$ and (iii) a novel change in sign of the slope of bandgap versus uniaxial strain arising from a change in the value of the quantum number corresponding to the minimum bandgap. Four orbital calculations are also presented to show that the $\pi$ orbital results are valid.Comment: Revised. Method explained in detai

Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties

We present theoretical evidence, based on total-energy first-principles calculations, of the existence of spin-polarized states well localized at and extended along the edges of bare zigzag boron nitride nanoribbons. Our calculations predict that all the magnetic configurations studied in this work are thermally accessible at room temperature and present an energy gap. In particular, we show that the high spin state, with a magnetic moment of 1 $\mu_B$ at each edge atom, presents a rich spectrum of electronic behaviors as it can be controlled by applying an external electric field in order to obtain metallic $\leftrightarrow$ semiconducting $\leftrightarrow$ half-metallic transitions.Comment: 12 pages, 5 figures, 2 table

Radiofrequency electromagnetic fields cause non-temperature-induced physical and biological effects in cancer cells

Non-temperature-induced effects of radiofrequency electromagnetic fields (RF) have been controversial for decades. Here, we established measurement techniques to prove their existence by investigating energy deposition in tumor cells under RF exposure and upon adding amplitude modulation (AM) (AMRF). Using a preclinical device LabEHY-200 with a novel in vitro applicator, we analyzed the power deposition and system parameters for five human colorectal cancer cell lines and measured the apoptosis rates in vitro and tumor growth inhibition in vivo in comparison to water bath heating. We showed enhanced anticancer effects of RF and AMRF in vitro and in vivo and verified the non-temperature-induced origin of the effects. Furthermore, apoptotic enhancement by AM was correlated with cell membrane stiffness. Our findings not only provide a strategy to significantly enhance non-temperature-induced anticancer cell effects in vitro and in vivo but also provide a perspective for a potentially more effective tumor therapy

Band gaps of primary metallic carbon nanotubes

Primary metallic, or small gap semiconducting nanotubes, are tubes with band gaps that arise solely from breaking the bond symmetry due to the curvature. We derive an analytic expression for these gaps by considering how a general symmetry breaking opens a gap in nanotubes with a well defined chiral wrapping vector. This approach provides a straightforward way to include all types of symmetry breaking effects, resulting in a simple unified gap equation as a function of chirality and deformations.Comment: Final published version. Four pages in revtex format including one epsf-embedded figure. The latest version in PDF format is available from http://fy.chalmers.se/~eggert/papers/nanodeform.pd

"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation

It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow widths and smooth edges in large scale. Our first principles study on the hydrogenation of GNRs shows that the hydrogenation starts from the edges of GNRs and proceeds gradually toward the middle of the GNRs so as to maximize the number of carbon-carbon $\pi$-$\pi$ bonds. Furthermore, the partially hydrogenated wide GNRs have similar electronic and magnetic properties as those of narrow GNRs. Therefore, it is not necessary to directly produce narrow GNRs for realistic applications because partial hydrogenation could make wide GNRs "narrower"

Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with fully periodic boundary conditions to understand the effect of chemical functionalization on the electronic structure of these materials. The use of predictive first-principles calculations coupled with simple chemical arguments highlights the critical role that aromaticity plays in obtaining a low band gap polymer. Contrary to some approaches which erroneously attempt to lower the band gap by increasing the aromaticity of the polymer backbone, we show that being aromatic (or quinoidal) in itself does not insure a low band gap. Rather, an iterative approach which destabilizes the ground state of the parent polymer towards the aromatic \leftrightarrow quinoidal level-crossing on the potential energy surface is a more effective way of lowering the band gap in these conjugated systems. Our results highlight the use of predictive calculations guided by rational chemical intuition for designing low band gap polymers in photovoltaic materials.Comment: Accepted by the Journal of Physical Chemistry

Electronic transport through carbon nanotubes -- effects of structural deformation and tube chirality

Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.Comment: To appear in Physical Review Letter

Electromechanical properties of suspended Graphene Nanoribbons

Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally applied mechanical deformations. Using state-of-the-art density functional theory calculations combined with classical elasticity theory considerations, we find a remarkable Young's modulus value of ~7 TPa for ultra-narrow graphene strips and a pronounced electromechanical response towards bending and torsional deformations. Given the current advances in the synthesis of nanoscale graphene derivatives, our predictions can be experimentally verified opening the way to the design and fabrication of miniature electromechanical sensors and devices based on ultra-narrow graphene nanoribbons.Comment: 12 pages, 6 figure

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2_2O on TiO2_2(110)

Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H$_2$O occupied levels is still lacking. For experiment, this is due to the H$_2$O levels being obscured by hybridization with TiO$_2$(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H$_2$O-TiO$_2$(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) $G_0W_0$, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H$_2$O on TiO$_2$(110). We perform this separation as a function of H$_2$O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO$_2$(110) surface, the H$_2$O 3a$_1$ and 1b$_1$ levels are broadened into several peaks between 5 and 1 eV below the TiO$_2$(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H$_2$O adsorbed intact and dissociated on stoichiometric TiO$_2$(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H$_2$O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QP$GW$ (scQP$GW$1) to obtain the ionization potential of the H$_2$O-TiO$_2$(110) interface.Comment: 12 pages, 12 figures, 1 tabl