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  • 1
    Online Resource
    Online Resource
    AIP Publishing ; 2004
    In:  The Journal of Chemical Physics Vol. 121, No. 20 ( 2004-11-22), p. 10111-10119
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 121, No. 20 ( 2004-11-22), p. 10111-10119
    Abstract: We present a density-functional theory based molecular dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and hydroxyl hydrogen show a pronounced hydrogen bonding and compare well with recent neutron diffraction data. We observe that, in line with infrared spectroscopic data, the hydroxyl-stretching mode is significantly redshifted in the liquid, whereas the hydroxyl bending mode shows a blueshift. A substantial enhancement of the molecular dipole moment is accompanied by significant fluctuations due to thermal motion. We compute a value of 32 for the relative permittivity, almost identical to the experimental value of 33. Our results provide valuable data for improvement of empirical potentials.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2004
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    Online Resource
    Online Resource
    AIP Publishing ; 1991
    In:  The Journal of Chemical Physics Vol. 94, No. 3 ( 1991-02-01), p. 2269-2271
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 94, No. 3 ( 1991-02-01), p. 2269-2271
    Abstract: We located the melting line of the Yukawa system by determining the free energy of both fluid and solid phases by computer simulations. At the high densities the fluid freezes into a body-centered-cubic (bcc) solid, whereas for low densities it freezes into a face-centered-cubic (fcc) solid. For both the bcc-fluid and the fcc-fluid part of the melting line two coexistence points were determined. We observed that the relative root-mean-square displacement in the solid (Lindeman ratio) varies considerably along the melting line. At the bcc-fluid part of the melting line the Lindeman ratio equals 0.19, whereas at the fcc-solid part of the melting line it is smaller than 0.16.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1991
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 3
    Online Resource
    Online Resource
    AIP Publishing ; 1990
    In:  The Journal of Chemical Physics Vol. 92, No. 12 ( 1990-06-15), p. 7570-7575
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 92, No. 12 ( 1990-06-15), p. 7570-7575
    Abstract: We present an accurate new method to compute absolute free energies of molecular solids by computer simulations. As a first application, we computed the thermodynamic phase transition between the fluid phase and the orientational disordered solid β phase of nitrogen at 300 K, using a well tested pair potential. The computed coexistence pressure and the volume change coincides within the error margins with the experimental values. The coexistence volume differed by 2% from the experimental value. To our knowledge these results constitutes the first numerical calculation of the thermodynamic stability for a model of a realistic molecular solid.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1990
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 4
    Online Resource
    Online Resource
    AIP Publishing ; 2021
    In:  Applied Physics Reviews Vol. 8, No. 1 ( 2021-03-01)
    In: Applied Physics Reviews, AIP Publishing, Vol. 8, No. 1 ( 2021-03-01)
    Abstract: Artificial atoms like the nitrogen vacancy (NV) centers in diamond enable the realization of fully functional qubits in a solid at room temperature. The functionalities of all the parts needed to create a quantum computer, such as quantum error correction, couplings, quantum teleportation, and a quantum repeater, have already been experimentally demonstrated. These achievements are expected to influence the industrial development of quantum information technology as well as quantum sensing. Whereas quantum sensing has been established and a large number of organizations are working on new developments in this area, a quantum computer itself remains elusive due to technical reasons and limitations of the available materials. For example, only in recent months has it become possible to electrically readout the NV spin state at the level of a single center and significantly improve the scalability of NV center production. A number of ideas have been proposed to overcome the above-mentioned limitations. This paper summarizes the status of research in the area, details the most promising concepts for development, and discusses factors limiting progress as well as the most recent developments in the field.
    Type of Medium: Online Resource
    ISSN: 1931-9401
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2265524-4
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  • 5
    Online Resource
    Online Resource
    AIP Publishing ; 2021
    In:  APL Photonics Vol. 6, No. 8 ( 2021-08-01)
    In: APL Photonics, AIP Publishing, Vol. 6, No. 8 ( 2021-08-01)
    Abstract: An efficient atom–photon interface is a key requirement for the integration of solid-state emitters, such as color centers in diamond, into quantum technology applications. As other solid-state emitters, however, their emission into free space is severely limited due to the high refractive index of the bulk host crystal. In this work, we present a planar optical antenna based on two silver mirrors coated on a thin single crystal diamond membrane, forming a planar Fabry–Pérot cavity that improves the photon extraction from single tin vacancy (SnV) centers and their coupling to an excitation laser. Upon numerical optimization of the structure, we find theoretical enhancements in the collectible photon rate by a factor of 60 as compared to the bulk case. As a proof-of-principle demonstration, we fabricate single crystal diamond membranes with sub-μm thickness and create SnV centers by ion implantation. Employing off-resonant excitation, we show a sixfold enhancement of the collectible photon rate, yielding up to half a million photons per second from a single SnV center. At the same time, we observe a significant reduction of the required excitation power in accordance with theory, demonstrating the functionality of the cavity as an optical antenna. Due to its planar design, the antenna simultaneously provides similar enhancements for a large number of emitters inside the membrane. Furthermore, the monolithic structure provides high mechanical stability and straightforwardly enables operation under cryogenic conditions as required in most spin–photon interface implementations.
    Type of Medium: Online Resource
    ISSN: 2378-0967
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2857268-3
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  • 6
    In: Applied Physics Letters, AIP Publishing, Vol. 106, No. 22 ( 2015-06-01)
    Abstract: We present the controlled creation of single nitrogen-vacancy (NV) centers via ion implantation at the center of a photonic crystal cavity which is fabricated in an ultrapure, single crystal diamond membrane. High-resolution placement of NV centers is achieved using collimation of a 5 keV-nitrogen ion beam through a pierced tip of an atomic force microscope. We demonstrate coupling of the implanted NV centers' broad band fluorescence to a cavity mode and observe Purcell enhancement of the spontaneous emission. The results are in good agreement with a master equation model for the cavity coupling.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    RVK:
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2015
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 7
    Online Resource
    Online Resource
    AIP Publishing ; 2013
    In:  Review of Scientific Instruments Vol. 84, No. 9 ( 2013-09-01)
    In: Review of Scientific Instruments, AIP Publishing, Vol. 84, No. 9 ( 2013-09-01)
    Abstract: Recently, a mass spectrometer for liquid metal ion sources (LMIS) has been built and set into operation. This device uses an E × B-filter as mass dispersive element and provides sufficient resolution to analyse the emission of clusters from LMIS to much higher mass ranges ( & gt;2000 amu) than commercially available mass filters for focused ion beam systems. It has also been shown that for small masses the composition of clusters from different isotopes can be resolved. Furthermore, a rather high fluence of monodisperse clusters in the range of 106–107 clusters/s can be achieved with this setup. This makes it a promising tool for the preparation of mass selected clusters. In this contribution, theoretical considerations as well as technical details and the results of first measurements are presented.
    Type of Medium: Online Resource
    ISSN: 0034-6748 , 1089-7623
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2013
    detail.hit.zdb_id: 209865-9
    detail.hit.zdb_id: 1472905-2
    SSG: 11
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  • 8
    In: Journal of Applied Physics, AIP Publishing, Vol. 101, No. 12 ( 2007-06-15)
    Abstract: Industrial n-type Si wafers (resistivity of 5–10Ωcm) were H+ ion implanted with energies between 0.75 and 2.00MeV, and the electronic transport properties of the implanted layer (recombination lifetime, carrier diffusion coefficient, and front-surface and implanted-interface recombination velocities s1 and s2) were studied using photocarrier radiometry (PCR). A quantitative fitting procedure to the diffusing photoexcited free-carrier density wave was introduced using a relatively simple two-layer PCR model in lieu of the more realistic but substantially more complicated three-layer model. The experimental trends in the transport properties of H+-implanted Si layers extracted from the PCR amplitude and phase data as functions of implantation energy corroborate a physical model of the implanted layer in which (a) overlayer damage due to the light H+ ions decreases with increased depth of implantation at higher energies, (b) the implanted region damage close to the interface is largely decoupled from the overlayer crystallinity, and (c) the concentration of implanted H+ ions decreases at higher implantation energies at the interface, thus decreasing the degree of implantation damage at the interface proper.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2007
    detail.hit.zdb_id: 220641-9
    detail.hit.zdb_id: 3112-4
    detail.hit.zdb_id: 1476463-5
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  • 9
    Online Resource
    Online Resource
    AIP Publishing ; 2003
    In:  The Journal of Chemical Physics Vol. 118, No. 19 ( 2003-05-15), p. 8831-8840
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 118, No. 19 ( 2003-05-15), p. 8831-8840
    Abstract: The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by density functional theory based Car–Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules. Both ethanol and ethylene can easily be accommodated in the hydrogen-bonded network of water molecules without altering its structure. This supports the conclusion from recent neutron diffraction experiments that there is no hydrophobic hydration around small hydrophobic groups. Analysis of the electronic charge distribution using Wannier functions shows that the dipole moment of ethanol increases from 1.8 D to 3.1 D upon solvation, while the apolar ethylene molecule attains an average dipole moment of 0.5 D. For ethylene, we identified configurations with π-H bonded water molecules, that have rare fourfold hydrogen-bonded water coordination, yielding instantaneous dipole moments of ethylene of up to 1 D. The results provide valuable information for the improvement of empirical force fields, and point out that for an accurate description of the aqueous solvation of ethanol, and even of the apoler ethylene, polarizable force fields are required.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2003
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 10
    Online Resource
    Online Resource
    AIP Publishing ; 1997
    In:  The Journal of Chemical Physics Vol. 106, No. 11 ( 1997-03-15), p. 4678-4683
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 106, No. 11 ( 1997-03-15), p. 4678-4683
    Abstract: We describe a novel procedure to determine a phase coexistence line by computer simulation. The procedure combines elements of the Clausius–Clapeyron integration technique with free-energy difference calculations. As an application, the phase diagram of a simple hard-core Yukawa model of a charge-stabilized colloid, which exhibits liquid–solid and solid–solid phase coexistence lines, is computed.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1997
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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