693.932 PEOPLE
| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Lambert, Colin John
Lancaster University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (31/31 displayed)
- 2023Determination of electric and thermoelectric properties of molecular junctions by AFM in peak force tapping modecitations
- 2023High Seebeck coefficient from isolated oligo-phenyl arrays on single layered graphene <i>via</i> stepwise assemblycitations
- 2022Thermoelectric properties of organic thin films enhanced by π-π stackingcitations
- 2021Optimised power harvesting by controlling the pressure applied to molecular junctionscitations
- 20212D bio-based nanomaterial as a green route to amplify the formation of hydrate phases of cement composites
- 2020Scale-Up of Room-Temperature Constructive Quantum Interference from Single Molecules to Self-Assembled Molecular-Electronic Filmscitations
- 2020Tuning the thermoelectrical properties of anthracene-based self-assembled monolayerscitations
- 2020Molecular-scale thermoelectricity: As simple as 'ABC'citations
- 2019Charge transfer complexation boosts molecular conductance through Fermi level pinningcitations
- 2019Unusual length dependence of the conductance in cumulene molecular wirescitations
- 2019Magic Number Theory of Superconducting Proximity Effects and Wigner Delay Times in Graphene-Like Moleculescitations
- 2018Stable-radicals increase the conductance and Seebeck coefficient of graphene nanoconstrictionscitations
- 2018Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wirescitations
- 2018Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctionscitations
- 2018Strain-induced bi-thermoelectricity in tapered carbon nanotubescitations
- 2018Thermoelectric Properties of 2,7-Dipyridylfluorene Derivatives in Single-Molecule Junctionscitations
- 2017Tuning the Seebeck coefficient of naphthalenediimide by electrochemical gating and dopingcitations
- 2017High-performance thermoelectricity in edge-over-edge zinc-porphyrin molecular wirescitations
- 2017Thermoelectricity in vertical graphene-C60-graphene architecturescitations
- 2016Identification of a positive-Seebeck-coefficient exohedral fullerenecitations
- 2016Quasiparticle and excitonic gaps of one-dimensional carbon chainscitations
- 2016Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS2 van der Waals heterostructurescitations
- 2009Anisotropic magnetoresistance in atomic chains of iridium and platinum from first principlescitations
- 2007Electronic properties of alkali- and alkaline-earth-intercalated silicon nanowires.citations
- 2006Tuning the electrical conductivity of nanotube-encapsulated metallocene wires.citations
- 2006Strongly correlated electron physics in nanotube-encapsulated metallocene chains.citations
- 2006Electronic properties of metallocene wirescitations
- 2006Spin and molecular electronics in atomically-generated orbital landscapes.citations
- 2005Point-contact Andreev reflection in ferromagnet/superconductor ballistic nanojunctionscitations
- 2004First principles simulation of the magnetic and structural properties of iron.citations
- 2000Thermopower in mesoscopic normal-superconducting structures.citations
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article
Quasiparticle and excitonic gaps of one-dimensional carbon chains
Abstract
We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We have therefore optimised the geometry of polyyne by directly minimising the DMC energy with respect to the lattice constant and the Peierls-induced carbon-carbon bond-length alternation. We find the bond-length alternation of polyyne to be 0.136(2) Åand the excitonic and quasiparticle gaps to be 3.30(7) and 3.4(1) eV, respectively. The DMC zone-centre longitudinal optical phonon frequency of polyyne is 2084(5) cm<sup>-1</sup>, which is consistent with Raman spectroscopic measurements for large oligoynes.