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2.
Rongbin Li 《Solid State Communications》2005,135(3):155-157
Based upon molecular dynamics simulation via the Tersoff many-body potential, we proposed the co-doping method for fabricating n-type diamond. We calculated the optimal co-doping configurations of n-type (nitrogen) and p-type (boron) dopants, the stable structure of a boron atom in diamond is associated with four nitrogen atoms placed at the nearest neighbour positions, the total energy of the system with the stable structure is 136 MeV lower than that of the system with the nitrogen atoms placed in others positions. The results indicated that the co-dopants of nitrogen and boron were the perfect candidates to make n-type diamond, and additional boron would increase the solubility limit of nitrogen in diamond, reduce the lattice-relaxation energy of crystal and improve its doping efficiency in diamond. 相似文献
3.
Ş. Erkoç H. Kökten Z. Güvenç 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2001,13(3):361-365
The fragmentation of water clusters, [(H
2
O)n;n = 2-8], have been investigated by using molecular-dynamics simulation method. In the simulations a polarizable-dissociable
potential energy function for water has been used. Particular attention has bee paid to investigate the effect of structural
properties and cluster size on the fragmentation.
Received 27 April 2000 and Received in final form 6 October 2000 相似文献
4.
Guorong Zhou 《Solid State Communications》2006,138(8):399-403
The freezing behavior of copper nanowires at different cooling rates was studied by using molecular dynamics (MD) simulation via embedded atom methods (EAM) potential. The simulation results indicate that the structure of the nanowires changed from amorphous to crystalline via helical multi-shelled structure with decreasing cooling rates. The curves of the energy-temperature and the local clusters were used to study the phase transition. The variation of local clusters implies that the order of the system increases as the temperature drops. The fcc crystalline structure of the copper nanowires with the diameter of 1.63 nm was proved to be the most stable form. 相似文献
5.
M. Kajita 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(1):55-59
Collisions between linear polar molecules that were electrostatically trapped were investigated. The collisional transition
from a low to a high field seeking state (inelastic collision) causes trap loss. The efficiency of evaporative cooling is
improved at higher elastic collision rates. We calculated cross-sections of inelastic and elastic collision using a semi-classical
treatment.
Received 6 December 2001 / Received in final form 26 February 2002 Published
online 28 June 2002 相似文献
6.
Absence of Charge-Resonance-Enhanced Ionization in Attosecond Pulse Photoionization: Numerical Result on One-Dimensional H2^+ 下载免费PDF全文
We present a numerical result of photoionization rate for the one-dimensional molecular hydrogen ion model exposed to intense light of 1 × 10^16-2×10^16 W/cm^2, 55-as pulse duration, and 800nm wavelength. In contrast to the previous calculation result of charge-resonance-enhanced ionization for lower intensity and much longer pulse, our result exhibits an ionization saturation. The numerical results are interpreted in the field-dressed potential picture as over-the-barrier liberation of electrons. This extremely short pulsewidth and relatively high field phenomenon requests experimental demonstration. 相似文献
7.
The atomic-scale diffusion mechanism of boron in diamond is investigated by molecular dynamics simulation. A substitutional boron atom diffuses to the self-interstitial site when there exists a self-interstitial carbon atom in its nearest tetrahedral center and the system temperature is high. More important, the bond between boron and the self-interstitial carbon atom is never broken during the diffusion process, indicating that Bs-Ci pairs diffuse in the lattice by the interstitial mechanism. The results suggest that boron diffusion is mediated by carbon self-interstitial and not by the vacancy mechanism. In addition, the estimated activation energy and the diffusion exponential prefactor of boron diffusion in diamond are found to be 0.23 eV and 1.123×10−6cm2/s, respectively. 相似文献
8.
S. F. Chekmarev R. Mitri V. Bonaci-Koutecký 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):45-48
The ab initio molecular
dynamics (AIMD) [1] is combined with the heuristic, successive
confinement method of surveying a potential energy surface (PES)
[2], thereby offering a framework for the simulation study of
kinetics and equilibrium properties of metallic clusters. This
approach is applied to the study of Au4,
a cluster possessing a simple but specific PES, which consists
of very shallow and deep basins and due to this presents a
challenge to the conventional AIMD methods. Among other things,
the probabilities of the transitions between isomers have been
found, and on this basis, both the time-dependent and
equilibrium populations of the isomers have been calculated for
the conditions typical of the NeNePo experiments [3] in the
femtosecond pump-probe spectroscopy. 相似文献
9.
P. Guenoun M. Delsanti D. Gazeau J.W. Mays D.C. Cook M. Tirrell M. Tirrell L. Auvray 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,1(1):77-86
Aqueous micellar solutions of ionic/neutral block copolymers have been studied by light scattering, small angle neutron scattering
and small angle X-ray scattering. We made use of a polymer comprised of a short hydrophobic block (polyethylene-propylene)
PEP and of a long polyelectrolytic block (polystyrene-sulfonate) PSSNa which has been shown previously to micellize in water.
The apparent polydispersity of these micelles is studied in detail, showing the existence of a few large aggregates coexisting
with the population of micelles. Solutions of micelles are found to order above some threshold in polymer concentration. The
order is liquid-like, as demonstrated by the evolution with concentration of the peak observed in the structure factor (), and the degree of order is found to be identical over a large range of concentrations (up to 20 wt%). Consistent values
of the aggregation number of the micelles are found by independent methods. The effect of salt addition on the order is found
to be weak.
Received: 19 June 1997 / Received in final form: 4 September 1997 / Accepted: 9 October 1997 相似文献
10.
Boor Singh Lalia K. Yamada M. S. Hundal Jin-Soo Park Gu-Gon Park Won-Yong Lee Chang-Soo Kim S. S. Sekhon 《Applied Physics A: Materials Science & Processing》2009,96(3):661-670
Polymer–ionic liquid composite electrolytes based on poly (vinylidenefluoride-co-hexafluoropropylene) (PVdF–HFP) and room
temperature ionic liquid: 2,3-dimethyl-1-octylimidazolium hexafluorophosphate (DMOImPF6) have been synthesized and studied. The addition of dimethylacetamide (DMA) and propylene carbonate (PC), both with high
dielectric constant and low viscosity, to polymer electrolytes has been found to result in an enhancement of conductivity
by one order of magnitude. Composite polymer electrolytes containing ionic liquid have been found to be thermally stable upto
300°C. Motional narrowing observed in the variation of line width of 1H and 19F NMR peaks with temperature suggests that both cations and anions are mobile in these electrolytes. 相似文献