排序方式: 共有36条查询结果,搜索用时 218 毫秒
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C. Andreoiu M. Axiotis G. de Angelis J. Ekman C. Fahlander E. Farnea A. Gadea T. Kröll S.M. Lenzi N. Mărginean T. Martinez M.N. Mineva C. Rossi Alvarez D. Rudolph C.A. Ur 《The European Physical Journal A - Hadrons and Nuclei》2002,15(4):459-462
Excited states in 59Zn were observed for the first time following the fusion-evaporation reaction 24Mg + 40Ca at a beam energy of 60 MeV. The GASP array in conjunction with the ISIS Silicon ball and the NeutronRing allowed for the
detection of γ-rays in coincidence with evaporated light particles. The mirror symmetry of 59Zn and 59Cu is discussed.
Received: 28 May 2002 / Accepted: 10 July 2002 / Published online: 3 December 2002
RID="a"
ID="a"Present address: Oliver Lodge Laboratory, University of Liverpool, P.O. Box 147, Liverpool, L69 7ZE, United Kingdom; e-mail: ca@ns.ph.liv.ac.uk.
RID="b"
ID="b"Present address: Physik-Departament, Technische Universit?t München, D-85748 Garching, Germany.
Communicated by W. Henning 相似文献
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Tzonka Mineva 《Journal of Chemical Sciences》2005,117(5):485-490
The third term in the Taylor expansion of the total energy functional around the number of electronsN is evaluated as the second-order derivative of orbital Kohn-Sham energies with respect to orbital occupancy. Present approach
is an extension of an efficient algorithm to compute densityfunctional based orbital reactivity indices. Various energy derivatives
used to approximate orbital reactivity indices are defined within the space spanned by the orbital occupation numbers and
the Kohn-Sham one-electron energies. The third-order energy functional derivative has to be considered for singular hardness
tensor ([η]). On the contrary, this term has negligible influence on the reactivity index values for atomic or molecular systems
with positively defined hardness tensors. In this context, stability of a system in equilibrium state estimated through the
eigenvalues of [η] is discussed. Numerical illustration of the Kohn-Sham energy functional derivatives in orbital resolution
up to the third order is shown for benchmark molecules such as H2O, H2S, and OH−. 相似文献
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Ruoyu Hong * Jianmin Ding Guoliang Zheng College of Chemistry Chemical Engineering Soochow University Suzhou P. R. China Institute of Process Engineering Chinese Academy of Sciences Beijing P. R. China IBM HYDA/- C Highway North Rochester MN USA *Author to whom correspondence should be addressed. E-mail: rhong@suda.edu.cn 《中国颗粒学报》2004,2(5):207-214
1. Introduction1.1 Silica nanoparticles and synthesis methods Silica (SiO2) nanoparticles are widely used in industry asan active filler for polymer reinforcement, a rheologicaladditive in fluids, a free flow agent in powders, and anagent for chemical mechanical polishing during IC (inte-grated circuit) fabrication (Sniegowski & de Boer, 2000).Silica powder is also used for producing silicon carbide(Koc & Cattamanchi, 1998) or opaque silica aerosols (Leeet al., 1995). Many methods can … 相似文献
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Folliet N Roiland C Bégu S Aubert A Mineva T Goursot A Selvaraj K Duma L Tielens F Mauri F Laurent G Bonhomme C Gervais C Babonneau F Azaïs T 《Journal of the American Chemical Society》2011,133(42):16815-16827
In the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original approach combining solid state NMR, molecular dynamics, first principles geometry optimization, and NMR parameters calculation allows the building of a precise representation of the organic/inorganic interface in liposils. {(1)H-(29)Si}(1)H and {(1)H-(31)P}(1)H Double Cross-Polarization (CP) MAS NMR experiments were implemented in order to explore the proton chemical environments around the silica and the phospholipids, respectively. Using VASP (Vienna Ab Initio Simulation Package), DFT calculations including molecular dynamics, and geometry optimization lead to the determination of energetically favorable configurations of a DPPC (dipalmitoylphosphatidylcholine) headgroup adsorbed onto a hydroxylated silica surface that corresponds to a realistic model of an amorphous silica slab. These data combined with first principles NMR parameters calculations by GIPAW (Gauge Included Projected Augmented Wave) show that the phosphate moieties are not directly interacting with silanols. The stabilization of the interface is achieved through the presence of water molecules located in-between the head groups of the phospholipids and the silica surface forming an interfacial H-bonded water layer. A detailed study of the (31)P chemical shift anisotropy (CSA) parameters allows us to interpret the local dynamics of DPPC in liposils. Finally, the VASP/solid state NMR/GIPAW combined approach can be extended to a large variety of organic-inorganic hybrid interfaces. 相似文献
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Rudolph D Carlsson BG Ragnarsson I Aberg S Andreoiu C Bentley MA Carpenter MP Charity RJ Clark RM Cromaz M Ekman J Fahlander C Fallon P Ideguchi E Macchiavelli AO Mineva MN Reviol W Sarantites DG Seweryniak D Williams SJ 《Physical review letters》2006,96(9):092501
High-spin states in 58Ni have been investigated by means of the fusion-evaporation reaction 28Si(32S, 2p)58Ni at 130 MeV beam energy. Discrete-energy levels are observed in 58Ni at record-breaking 42 MeV excitation energy and angular momenta in excess of 30h. The states form regular rotational bands with unprecedented high rotational frequencies. A comparison with configuration dependent cranked Nilsson-Strutinsky calculations reveals an exceptional two-band crossing scenario, the interaction strength of which is strongly shape dependent. 相似文献
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Two coexisting adsorption states of molecularly adsorbed acetylene on the Si(001)-(2 x 1) surface have been identified by a combined study based on the high-resolution electron energy loss spectroscopy and density functional computations. Seven possible adsorbate-substrate structures are considered theoretically including their full vibrational analysis. Based on a significantly enhanced experimental resolution, the assignment of 15 C2H2- and C2D2-derived vibrational modes identifies a dominant di-sigma bonded molecule adsorbed on top of a single Si-Si dimer. Additionally there is clear evidence for a second minority species which is di-sigma bonded between two Si-Si dimers within the same dimer row (end-bridge geometry). The possible symmetries of the adsorbate complexes are discussed based on the specular and off-specular vibrational measurements. They suggest lower than ideal C(2v) and C(s) symmetries for on-top and end-bridge species, respectively. At low coverages the symmetry reductions might be lifted. 相似文献
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A systematic theoretic study on clusters containing edge-bridged octahedral metal units [Nb6Cl12] n (n?=?2, 3, or 4) and a large variety of ligands has been performed. The benchmark results on the [Nb6Cl 12 i ] n+ and [Nb6Cl 12 i Cl 6 a ] n (n?=?2, 3 or 4) cluster units demonstrated the reliability of GGA PBE functional in combination with ZORA TZP basis set for the Nb-containing coordination compounds. The geometrical, electronic, and vibrational properties of large variety of substituted Nb6Cl 12 i Y 6 a clusters have been provided. One- and two-dimensional structures with a [Nb6Cl 12 i (Bipyr) x Cl 6?x a ] (x?=?2 and 4) building blocks have been proposed as good and stable candidates for new coordination polydimensional materials. 相似文献