GLORIA

GEOMAR Library Ocean Research Information Access

X

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • AIP Publishing  (87)
  • 2020-2024  (87)
Material
Publisher
  • AIP Publishing  (87)
Person/Organisation
Language
Years
  • 2020-2024  (87)
Year
FID
Subjects(RVK)
  • 1
    Online Resource
    Online Resource
    A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n = 3–14) clusters
    AIP Publishing ; 2021
    In:  The Journal of Chemical Physics Vol. 154, No. 20 ( 2021-05-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 154, No. 20 ( 2021-05-28)
    Abstract: A systematic structure and property investigation of MnGen− (n = 3–14) was conducted by means of density functional theory coupled with mass-selected anion photoelectron spectroscopy. This combined theoretical and experimental study allows global minimum and coexistence structures to be identified. It is found that the pentagonal bipyramid shape is the basic framework for the nascent growth process of MnGen− (n = 3–10), and from n = 10, the endohedral structures can be found. For n = 12, the anion MnGe12− cluster probably includes two isomers: a major isomer with a puckered hexagonal prism geometry and a minor isomer with a distorted icosahedron geometry. Specifically, the puckered hexagonal prism isomer follows the Wade–Mingos rules and can be suggested as a new kind of superatom with the magnetic property. Furthermore, the results of adaptive natural density partitioning and deformation density analyses suggest a polar covalent interaction between Ge and Mn for endohedral clusters of MnGe12−. The spin density and natural population analysis indicate that MnGen− clusters have high magnetic moments localized on Mn. The density of states diagram visually shows the significant spin polarization for endohedral structures and reveals the weak interaction between the Ge 4p orbital and the 4s, 3d orbitals of Mn.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0053414
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 2
    Online Resource
    Online Resource
    Structures of (NaSCN)2(H2O)n−/0 (n = 0–7) and solvation induced ion pair separation: Gas phase anion photoelectron spectroscopy and theoretical calculations
    AIP Publishing ; 2021
    In:  The Journal of Chemical Physics Vol. 154, No. 20 ( 2021-05-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 154, No. 20 ( 2021-05-28)
    Abstract: We studied (NaSCN)2(H2O)n− clusters in the gas phase using size-selected anion photoelectron spectroscopy. The photoelectron spectra and vertical detachment energies of (NaSCN)2(H2O)n− (n = 0–5) were obtained in the experiment. The structures of (NaSCN)2(H2O)n−/0 up to n = 7 were investigated with density functional theory calculations. Two series of peaks are observed in the spectra, indicating that two types of structures coexist, the high electron binding energy peaks correspond to the chain style structures, and the low electron binding energy peaks correspond to the Na–N–Na–N rhombic structures or their derivatives. For the (NaSCN)2(H2O)n− clusters at n = 3–5, the Na–N–Na–N rhombic structures are the dominant structures, the rhombic four-membered rings start to open at n = 4, and the solvent separated ion pair (SSIP) type of structures start to appear at n = 6. For the neutral (NaSCN)2(H2O)n clusters, the Na–N–Na–N rhombic isomers become the dominant starting at n = 3, and the SSIP type of structures start to appear at n = 5 and become dominant at n = 6. The structural evolution of (NaSCN)2(H2O)n−/0 (n = 0–7) confirms the possible existence of ionic clusters such as Na(SCN)2− and Na2(SCN)+ in NaSCN aqueous solutions.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0049567
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 3
    Online Resource
    Online Resource
    Anion photoelectron spectroscopy and density functional theory studies of AuC n −/0 ( n =3−8): Odd-even alternation in electron binding energies and structures
    AIP Publishing ; 2022
    In:  Chinese Journal of Chemical Physics Vol. 35, No. 1 ( 2022-02-01), p. 177-184
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 35, No. 1 ( 2022-02-01), p. 177-184
    Abstract: We measured the photoelectron spectra of AuCn− (n=3−8) and conducted theoretical study on the structures and properties of AuCn−/0 (n=3−8). It is found that the photoelectron spectra of AuCn− exhibit odd-even alternation. The spectral features of AuC3−, AuC5−, and AuC7− are much broader than those of AuC4−, AuC6−, and AuC8−. The vertical detachment energies of AuC3−, AuC5−, and AuC7− are lower than those of AuC4−, AuC6−, and AuC8−. The most stable structures of AuCn− (n=3−8) are chain structures. The most stable structures of neutral AuCn (n=3−8) are linear structures except that those of AuC3 and AuC5 are slightly bent. The calculated ∠AuCC angles, Au−C bond lengths, and the charges on Au atom also show odd-even alternations, consistent with the experimental observations.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2112267
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 4
    Online Resource
    Online Resource
    Effect of equilibrium radial position on horizontal instability of middle single null divertor configuration in the iron core tokamak
    AIP Publishing ; 2022
    In:  Physics of Plasmas Vol. 29, No. 3 ( 2022-03-01)
    Details
    In: Physics of Plasmas, AIP Publishing, Vol. 29, No. 3 ( 2022-03-01)
    Abstract: The unique high-field side middle single null divertor configuration in the Joint-Texas Experimental Tokamak is attractive in studying detachment, impurity control, L-H transition, and negative triangularity. Its equilibrium configuration with a horizontally elongated (or flattened) poloidal cross section causes position instability and difficulty in equilibrium control. This work disassembles the vertical magnetic field of each group of poloidal field windings and calculates the field decay index (n-index) at different radial positions. It is found that the instability growth time τg of horizontal displacement increases as the equilibrium radial position of plasma moves outward, which is beneficial to the position control. The simulation and experiments verified the effect of equilibrium position on horizontal instability. The equilibrium position slightly outward from the geometric center of the vacuum chamber effectively decreases the horizontal displacement oscillation amplitude and guarantees the controllable horizontal displacement.
    Type of Medium: Online Resource
    ISSN: 1070-664X , 1089-7674
    URL: Article
    DOI: 10.1063/5.0073020
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 1472746-8
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 5
    Online Resource
    Online Resource
    Stacking order driving bandgap and conductance of graphene/C3B (C3N) van der Waals heterostructures
    AIP Publishing ; 2020
    In:  Applied Physics Letters Vol. 116, No. 15 ( 2020-04-13)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 116, No. 15 ( 2020-04-13)
    Abstract: Constructing a van der Waals (vdW) heterostructure is a promising approach to tackle the bandgap hurdle of graphene meanwhile preserving its excellent electronic properties. The unique symmetry of atomic arrangement in C3B and C3N monolayers could induce interesting properties in the graphene/C3B (C3N) heterostructure. Based on the density functional theory calculation, we demonstrate that the bandgap near the Dirac cone depends sensitively on the stacking order in the graphene/C3B (C3N) vdW heterostructure. The bandgap is opened in the AB stacking order, but is completely closed in the AA stacking order. The bandgap closing is protected by the AA stacking order even under vertical strain, while the bandgap increases in the AB stacking order with a positive vertical strain. Based on the tight-binding model, the origin of the bandgap opening and closing is explained by the stacking-order dependent charge transfer. Moreover, the transport properties of the devices assembled by the graphene/C3B vdW heterostructures are investigated based on the non-equilibrium Green's function method plus the density functional theory. The conductance can be turned on or off depending on the stacking order. This finding is useful for the future design of on/off devices based on graphene/C3B (C3N) heterostructures.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0004278
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 6
    Online Resource
    Online Resource
    Bandgap engineering of stacked two-dimensional polyaniline by twist angle
    AIP Publishing ; 2021
    In:  Applied Physics Letters Vol. 119, No. 6 ( 2021-08-09)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 119, No. 6 ( 2021-08-09)
    Abstract: Stacking two-dimensional materials vertically by van der Waals interaction is a promising approach to realize band structure engineering. Recently, layered two-dimensional materials with adjusted twist angle provide a platform for various novel phenomena. By means of density functional theory and tight-binding modeling, we investigate the bilayer polyaniline (PANI) as a prototype to explore the bandgap tuning mechanism by interlayer twist. A wider and continuous bandgap tuning is found in twisted bilayer PANI compared with the tuning by interlayer translation. The unique bandgap tuning by twist angle can be understood by fast exponential decaying of interlayer coupling strength, twist angle dependent interlayer coupling patterns, and charge transfer effect. These findings might provide an efficient bandgap tuning method by twist angle in 2D layered materials, which is the key to applications in electronic and optical devices.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0053206
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 7
    Online Resource
    Online Resource
    Oxygen vacancy-enriched ALD NiO sub-50 nm thin films for enhanced triethylamine detection
    AIP Publishing ; 2022
    In:  Applied Physics Letters Vol. 121, No. 11 ( 2022-09-12)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 121, No. 11 ( 2022-09-12)
    Abstract: p-type metal oxide semiconductors have received significant interest in the field of gas sensors; however, it is quite challenging to achieve high sensor response because of inferior surface and electronic properties. Herein, we report a high-performance gas sensor fabricated by plasma-etching an NiO thin film deposited by atomic layer deposition. Ar plasma treatment is found to introduce a large number of oxygen vacancies, which effectively adjusts the electronic and chemical characteristics of the p-type NiO films to afford improved response to toxic triethylamine. The effects of the thickness of the sensing layer on sensor properties are also studied, which reveals that the NiO film with a thickness of 40 nm has the greatest gas sensing performance. After Ar plasma treatment, the response of the NiO thin films is significantly enhanced to enable an excellent limit of detection of 27.4 ppb, which is much lower than the threshold limit of 1 ppm proposed by American Conference of Governmental Industrial Hygienists. The demonstrated strategy and excellent sensor properties suggest a pathway to high performance gas sensors.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0104480
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 8
    Online Resource
    Online Resource
    Heteroatom-doped Clar's goblet: Tunable magnetic order and programmable spin logic gate
    AIP Publishing ; 2021
    In:  Applied Physics Letters Vol. 119, No. 19 ( 2021-11-08)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 119, No. 19 ( 2021-11-08)
    Abstract: Nanographene exhibits manifold magnetic orders depending on its topology. The Clar's goblet, envisioned 50 years ago and synthesized recently, is an emblematic nanographene with an antiferromagnetic ground state induced by topological frustration. Inspired by the significant interest in the designer magnetic order of nanographene, we studied the tunable magnetic order in heteroatom-doped Clar's goblet. Interestingly, the antiferromagnetic to ferromagnetic transition is found in doped Clar's goblet by varying the doping positions. A large exchange-coupling strength of 77 meV is realized in a Clar's goblet doped by two nitrogen atoms. The spin directions and distribution at the connecting atoms determine the magnetic order and exchange-coupling strength. Moreover, the spin logic gate based on Clar's goblet can be converted from XOR (XAND) gate into OR (AND) gate by doping the outer units with nitrogen atoms. The heteroatom-doped nanographene with tunable magnetic order provides a platform for spintronic devices with controllable functions.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0067405
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 9
    Online Resource
    Online Resource
    A turbulent crosswind simulation method at high-speed railway tunnel entrance: Based on field test and geometric turbulence generator
    AIP Publishing ; 2023
    In:  Physics of Fluids Vol. 35, No. 1 ( 2023-01-01)
    Details
    In: Physics of Fluids, AIP Publishing, Vol. 35, No. 1 ( 2023-01-01)
    Abstract: It is common for high-speed trains (HSTs) to abruptly switch between a tunnel and a flat ground along high-speed rail lines. When encountering strong crosswinds, the safety of HSTs in such running scenarios will be severely threatened. The simulation of the turbulent component of an incoming crosswind is very important to restore the real aerodynamic environment of HSTs in tunnel-flat ground-tunnel (TFT) running scenario. The purpose of the present study is to determine which of the two geometric turbulence generators, the spire and the fence, is more suitable for computational fluid dynamics (CFD) simulation of a fluctuating crosswind field in the TFT scene. First, the wind field characteristics in the TFT scene are analyzed based on the field test. Then, the tunnel-flat ground-spire/fence CFD model was established based on the “mosaic” mesh technology. Finally, the difference of wind field fluctuating characteristics under two turbulence generator conditions based on improved delayed detached eddy simulation (IDDES) is discussed. The main results show that the average wind speed of the windward and leeward lines in the fence case are 60% and 43.75% higher than the corresponding values in the spire case, respectively. The main conclusions show that the turbulent crosswind generated by the spire is more consistent with the spectrum characteristics of the natural wind field.
    Type of Medium: Online Resource
    ISSN: 1070-6631 , 1089-7666
    URL: Article
    DOI: 10.1063/5.0133292
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2023
    detail.hit.zdb_id: 1472743-2
    detail.hit.zdb_id: 241528-8
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 10
    Online Resource
    Online Resource
    Photoelectron spectroscopy and density functional theory calculations of binary V n C3/− ( n = 1 − 6) clusters
    AIP Publishing ; 2022
    In:  Chinese Journal of Chemical Physics Vol. 35, No. 6 ( 2022-12-01), p. 907-915
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 35, No. 6 ( 2022-12-01), p. 907-915
    Abstract: Transition metal carbides have been shown to exhibit good catalytic performance that depends on their compositions and morphologies, and understanding such catalytic properties requires knowledge of their precise geometry, determination of which is challenging, particularly for clusters formed by multiple elements. In this study, we investigate the geometries and electronic structures of binary VnC3− (n=1−6) clusters and their neutrals using photoelectron spectroscopy and theoretical calculations based on density functional theory. The adiabatic detachment energies of VnC3−, or equally, the electron affinities of VnC3, have been determined from the measured photoelectron spectra. Theoretical calculations reveal that the carbon atoms become separate when the number of V atoms increases in the clusters, i.e., the C−C interactions present in small clusters are replaced by V−C and/or V−V interactions in larger ones. We further explore the composition dependent formation of cubic or cube-like structures in 8-atom VnCm(n+m=8) clusters.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2112282
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...