Interaction of sodium fullerene derivatives with trimethylchlorosilane

Soluble dimer compounds of the general formula [C₆₀(Me ₃Si)_n]₂ (where n = 3, 5, 7, or 9 and M _e = CH₃) and a soluble monomer compound, C₆₀(Me ₃Si)₁₂, are synthesized by the reaction of the compound C₆₀Na_n(THF)_x (where n = 4, 6, 8, 10, or 12 and THF = tetrahydrofuran) with trimethylchlorosilane Me ₃SiCl. The compounds synthesized are identified using IR and NMR spectroscopy and mass spectrometry. An irreversible endothermic effect exhibited by the [C₆₀(Me ₃Si)₇]₂ compound in the temperature range 448–570 K is revealed by dynamic adiabatic calorimetry. From analyzing the experimental results, it becomes possible for the first time to demonstrate the structural flexibility of the fullerene in the following sequence of reactions: $\begin{array}{*{20}c} {C_{60} \xrightarrow[{ - 12C_{10} H_8 }]{{ + 12NaC_{10} H_8 }}C_{60} Na_{12} \xrightarrow[{ - 12NaCl}]{{ + excess Me_3 SiCl}}C_{60} (Me_3 Si)_{12} \xrightarrow[{ - 12Me_3 SiCl}]{{ + HCl(gas)}}[C_{60} H_n ]\xrightarrow[{ - 1/2nH_2 }]{{hv}}C_{60} } \\ {C_{60} \xrightarrow[{ - 8C_{10} H_8 }]{{ + 8NaC_{10} H_8 }}C_{60} Na_8 \xrightarrow[{ - 8NaCl}]{{ + excess Me_3 SiCl}}[C_{60} (Me_3 Si)_7 ]_2 \xrightarrow{{573K}}\begin{array}{*{20}c} {products of the} \\ {transformation of + } \\ {Me_3 Si groups} \\ \end{array} C_{60^ - } } \\ \end{array} $      

Quadrupole moments and the structure of the even titanium and chromium nuclei

The energies of the six circular transitions (n = 13 → n = 12 through n = 8 → n = 7) of the K^?Pb exotic atom have been measured to high precision (typically ～ 50 ppm) using Ge (Li) spectrometers. The data acquisition system was computer controlled and stabilized, the energy calibration spectrum was taken simultaneously with the data spectrum. The experimental energies of the six transitions were corrected for ADC nonlinearities and data-calibration spectrum shifts, as well as the presence of unresolved noncircular transition contaminants. The energies of five of the transitions (13 → 12 through 9 → 8) were computed from quantum electrodynamics, including all significant orders of vacuum polarization, electron screening and nuclear polarization. The mass of the K^? was adjusted to achieve a best fit with the experimental energies: the result was m_K^? = 493.657 ± 0.020 MeV.     

Resonantly enhanced three-photon excitation spectra of lithium

We present the first measurement on the resonantly enhanced three-photon excitation spectra of natural lithium using a Nd:YAG laser pumped dye laser in conjunction with a thermionic diode ion detector. Exploiting the linear and circular polarizations, the np ²P_3/2(8 ? n ? 11) and nf  ²F_7/2 (8 ? n ? 38) series have been observed via three-photon excitation from the ground state. The measured level energies reveal a dynamic shift from calculated values, which increases with an increase of the principal quantum number n. The ac stark shift and line broadening mechanisms are studied as a function of laser intensity. It is noted that the width increases and the line center shifts towards the higher energy side as the laser intensity is increased. The maximum observed shift for the 12f ²F_7/2 line is 0.33 cm⁻¹ corresponding to the laser intensity variation from 1.34 × 10¹² W/m² to 1.03 × 10¹³ W/m², whereas its width increases from 0.36 cm⁻¹ to 0.82 cm⁻¹.     

Calculations of electron screening in muonic atoms

The electron screening in mounic atoms (O, Al, Fe, In, Ho, Au, Th) has been calculated forp _3/2,d _5/2 andf _7/2 levels withn _µ≦30 and for circular orbits withn _µ≦12 using a relativistic Dirac-Fock program. Simple empirical formulae are presented which can be employed to calculate the screening corrections for all elements fromZ=8 toZ=90, forp _3/2,d _5/2 andf _7/2 muons up ton _µ=30 Screening corrections are also given for electron configurations with holes in theK andL ₃ shell.     

First-principles study on the structure,electronic and magnetic properties of HoSin （n=1-12, 20） clusters

The structure, electronic and magnetic properties of HoSin（n= 1 - 12, 20） clusters have been widely investigated by first-principles calculation method based on density flmctional theory （DFT）. From our calculation results, we find that for HoSin（n=1- 12） clusters except n = 7.10, the most stable structures are a replacement of Si atom in the corresponding pure Sin＋1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin（n = 2, 5, 8, 11） clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin （n = 1 - 12, 20） clusters mainly comes from of electron of tto, and never quenches.     

Excitation functions of nuclear reactions producing11C

Excitation functions of the reactions⁹Be(³He,n),¹⁰B(d,n),¹¹B(p,n),⁹Be(α,2n),¹¹B(d,2n) and¹²C(n,2n), all leading to the residual nucleus¹¹C, were measured with activation techniques. Projectile energies have been chosen to populate the composite systems¹²C^* and¹³C^* in energy ranges overlapping for 31MeV≦E ^*(¹²C)≦38MeV and 26 MeV≦E ^*(¹³C)≦33Mev, respectively. The attainable thick target yields are highest forp+¹¹B. Statistical model calculations fail to quantitatively reproduce the experimental data although preequilibrium decay modes have been taken into account.     

Study of the reaction 12C(γ, n 3He)2α

The possibility of separating, with the aid of photoemulsion, channels of the reaction ¹²C(γ, n ³He)2α that involve the formation of ⁷Be and ⁸Be intermediate nuclei in excited states is studied. The experimental energy distributions of these nuclei are obtained. The relative yields from these reaction channels are estimated.     

Structural, electronic and magnetic properties of ConRh (n=1-8) clusters from density functional calculations

The geometries, stabilities, electronic and magnetic properties of Co_nRh (n=1-8) clusters have been investigated systematically within the framework of the generalized gradient approximation density-functional theory. The results indicate that the most stable structures of Co_nRh (n=1-8) clusters are all similar to those of corresponding Co_n+1 clusters. Maximum peaks of second-order energy difference are found at n=2, 4 and 7, indicating that these clusters possess relatively higher stability than their respective neighbors. The magnetism of the ground state of alloy clusters all displays ferromagnetic coupling except for Co₃Rh. In addition, the doped Rh atom exhibits an important influence on the magnetism of alloy clusters, e.g., compared with corresponding pure Co_n clusters, the local moment of Co atom is noticeably enhanced in Co_nRh alloy clusters at n=1, 2, 5, 6, 7 and 8, while reduced at n=3 and 4. Further analysis based on the average bond length, the charge transfer and the spin polarization has been made to clarify the different magnetic responses to Rh doping.     

Existence and stability of co-axial and meshed double-walled armchair silicon nanotubes

A systematic study of armchair double-walled Si nanotubes (DWNT) (n, n)@(m, m) (3≤n≤6; 7≤m≤12) using the finite cluster approximation is presented. The geometries of the tubes have been spin optimized with an all electron 3–21 G^⁎ basis set and the B3LYP functional. Analysis of the electronic structure properties of these tubes has also been performed with a larger basis set. The study indicates that the stabilities of the Si nanotubes are of the same order as those of single-walled Si nanotubes. It should be possible to experimentally synthesis both single-walled and double-walled Si nanotubes. The binding energy per atom or the cohesive energy of the nanotubes depends not only on the number of atoms but also on the coupling of the constituent single-walled nanotubes. Nanotubes with small interlayer separations, called meshed tubes, do not hold the coaxial cylindrical structure after optimization. The SiNTs (n, n)@(n+3, n+3) are found to have large formation energies and binding energies per atom. For example, (3, 3)@(6, 6), (4, 4)@(7, 7), (5, 5)@(8, 8), and (6, 6)@(9, 9) all have large binding energies per atom, around 3.7 eV/atom. All Si nanotubes are found to be semiconductors. However, the band gap, in general, is observed to decrease from single walled nanotubes to double walled nanotubes.     

Relativmessung integrierter Wirkungsquerschnitte für den Kernphotoeffekt: Die Reaktion O16(γ, n)O15

Li₂CO₃ and Na₂C₄H₈O₈ have been irradiated by 34 MeV bremsstrahlung. The yield of the induced O¹⁵ activity has been measured relative to the yield of the C¹²(γ, n)C¹¹ resp. Cu⁶³(γ, n)Cu⁶² reaction by detecting the annihilation quanta. Additional yield measurements with the bremsstrahlung beam attenuated by 18 mm of lead were made to determine the ratio of the integrated cross sections for the reactions O¹⁶(γ, n)O¹⁵ and C¹²(γ, n)C¹¹ resp. Cu⁶³(γ, n)Cu⁶². Using the cross section ofBarber et al. for C¹²(γ, n)C¹¹, the cross section integrated up to 33 MeV for O¹⁶(γ, n)O¹⁵ was obtained to 61±7 MeVmb.     

Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p − 2) surfaces with the number of atom-rows in the terraces

We investigate the multilayer relaxation trends in the vicinal Cu(p,p,p − 2) surfaces employing the all-electron full-potential linearized augmented plane-wave method. Calculations are performed for the (3 3 1), (2 2 1), (5 5 3), (3 3 2), (7 7 5), and (4 4 3) surfaces, which have 3, 4, 5, 6, 7, and 8 atom-rows in the terrace, respectively. The following trends are identified: (i) The interlayer relaxations perpendicular to the surface scale almost linearly with the number of atom-rows in the terraces. (ii) The nearest-neighbor distances do not depend on the surface termination, but only on the local coordination. (iii) For Cu(p,p,p − 2) in which the topmost n surface layers have nearest-neighbor coordination smaller than the bulk Cu (calculated for the unrelaxed surfaces), the topmost (n − 1) interlayer spacings (d₁₂, … , d_n−1,n) contract compared with the unrelaxed spacing, while the nth interlayer spacing (d_n,n+1) expands. The next (n − 2) interlayer spacings (d_n+1,n+2, … , d_{2n−2,2n−1}) contract, while the interlayer spacing indicated by d_2n−1,2n expands. A similar rule was found for the relaxations parallel to the surfaces. These trends provide a better understanding of the atomic structure of vicinal Cu surfaces.     

Geometrical,electronic, and magnetic properties of CunFe (n=1–12) clusters: A density functional study

The geometrical, electronic, and magnetic properties of small Cu_nFe (n=1–12) clusters have been investigated by using density functional method B3LYP and LanL2DZ basis set. The structural search reveals that Fe atoms in low-energy Cu_nFe isomers tend to occupy the position with the maximum coordination number. The ground state Cu_nFe clusters possess planar structure for n=2–5 and three-dimensional (3D) structure for n=6–12. The electronic properties of Cu_nFe clusters are analyzed through the averaged binding energy, the second-order energy difference and HOMO–LUMO energy gap. It is found that the magic numbers of stability are 1, 3, 7 and 9 for the ground state Cu_nFe clusters. The energy gap of Fe-encapsulated cage clusters is smaller than that of other configurations. The Cu₅Fe and Cu₇Fe clusters have a very large energy gap (>2.4 eV). The vertical ionization potential (VIP), electron affinity (EA) and photoelectron spectra are also calculated and simulated theoretically for all the ground-state clusters. The magnetic moment analyses for the ground-state Cu_nFe clusters show that Fe atom can enhance the magnetic moment of the host cluster and carries most of the total magnetic moment.     

Nuclear magnetic relaxation by regularly distributed dense paramagnetic ions in a quasi-two-dimensional system

The ¹H nuclear spin-lattice relaxation behavior was characterized in the perovskite-type layered structure quasi-two-dimensional Heisenberg paramagnets, (C_nH_2n+1NH₃)₂MnCl₄,with different chain lengths (n=8, 10, and 12). In contrast to the case of the short-chain compound with n=8, the nuclear spin diffusion to the electron spin system alone is not able to fully account for the spin-lattice relaxation in the compounds with longer chain lengths. Our results are discussed in light of the nuclear magnetic relaxation by the regularly distributed dense paramagnetic ions.     

On the thermal stability of the barium-copper oxide BaCuO2 at 900–1100°C in air

Phase relations in the 45.0–65.0 mol % CuO region of the BaO-CuO _x system at P(O₂) = 21 kPa have been studied by visual polythermal analysis (VPA), X-ray phase analysis (XPA), differential thermal analysis (DTA), thermogravimetric analysis (TGA), chemical analysis (CA), X-ray microprobe analysis (XMEA), and electron diffraction (ED) and elemental analysis (EA) in a transmission electron microscope (TEM). It is found that the investigated region of the diagram consists of several crystallization fields related to barium—copper oxides of cationic (Ba: Cu) compositions of 4: 5, 5: 6, 7: 8, 12: 13, and 24: 25 with the cubic structure of BaCuO₂ oxide. They can be represented as a Ba _m Cu _{m + n} O _y homologous series, where m = 3, 4, 5, …, n = l, 2. The 24: 25 oxide has the highest melting point in the studied region of the phase diagram. The BaCuO₂ oxide does not exist in the subsolidus region under these conditions and does not have its own crystallization field.     

Observation of stable mixed alkanethiolate-chloride adlayer on Ag(1 1 1): structural correlation with pure alkanethiolate monolayers

The self-assembly of 1-alkanethiols, CH₃(CH₂)_n−1SH (n=2-16), on Ag(1 1 1) film initially covered with a native oxide monolayer and that on a chloride-covered Ag(1 1 1) were comparatively studied by X-ray photoelectron spectroscopy and scanning tunneling microscopy. The native oxide monolayer was readily substituted completely by thiolates irrespective of chain length, leading to a dense (√7×√7)R19.1° monolayer for n<3, or a distorted (√7×√7)R19.1° structure for n>3 accompanied by distinct island and fine domain structures previously reported by other groups. In contrast, the chloride-to-thiolate conversion was far from complete for long alkanethiols (n?8), and at sufficiently high conversion temperature (>50 °C), we found a highly stable mixed thiolate-chloride monolayer with a well-defined 2:1 S/Cl atomic ratio, suggesting the occurrence of a mixed (√7×√7)R19.1° adlayer ordering. The combined effects of substrate-molecule and intermolecular interactions behind these contrastive phenomena are discussed.     

Bosonic construction of the Lie algebras of some non-compact groups appearing in supergravity theories and their oscillator-like unitary representations

We give a construction of the Lie algebras of the non-compact groups appearing in four dimensional supergravity theories in terms of boson operators. Our construction parallels very closely their emergence in supergravity and is an extension of the well-known construction of the Lie algebras of the non-compact groups $\text{SP}\text{(2n,}\text{R}$ and $\text{SO}\text{(2n)}{}^1$ from boson operators transforming like a fundamental representation of their maximal compact subgroup U(n). However this extension is non-trivial only for n?4 and stops at n = 8 leading to the Lei algebras of SU(4) × SU(1, 1), SU(1, 1), SU(5, 1), SO(12)¹ and E₇(7). We then give a general construction of an infinite class of unitary irreducible representations of the respective non-compact groups (except for E₇₍₇₎ and SO(12)¹ obtained from the extended construction). We illustrate our construction with the examples of SU(5, 1) and SO(12)¹.     

Resonance Raman spectrum of selenium thin film

The resonance Raman spectrum of a selenium thin film at 20 K has been measured with the 514.5 nm excitation. A series of overtones, nv₇ (n = 1–5), v₂ + nv₇ (n = 0–3) and v₁₀ have been observed where v₇, v₂ and v₁₀ are the fundamental vibrations of the Se₈ ring molecule. The broadness of these bands at 20K suggests that the thin film contains randomly orientated Se₈ ring molecules.     

Structures of Pt clusters on graphene by first-principles calculations

The interactions between Pt_n clusters (n?13) and a graphene sheet have been investigated by first-principles calculations based on density functional theory. For single Pt-atom and Pt₂-dimer adsorptions, the stable adsorption sites are bridge sites between neighboring carbon atoms. When the number of Pt atoms in a cluster increases, the Pt-C interaction energy per contacting Pt atom becomes smaller. For smaller clusters (3?n?7), the adsorption as a vertical planar cluster is more stable than that as parallel planar or three-dimensional (3D) clusters, due to the stability of a planar configuration itself and the stronger planar-edge/graphene interaction, while the adsorption as a parallel planer cluster becomes stable for larger cluster (n?7) via the deformation of the planar configuration so as to attain the planar-edge/graphene contact. For much larger clusters (n?10), the adsorption as a 3D cluster becomes the most stable due to the stability of the 3D configuration itself as well as substantial Pt-C interactions of edge or corner Pt atoms. The interfacial interaction between a Pt cluster and graphene seriously depends on the shape and size of a cluster and the manner of contact on a graphene sheet.     

Study on charge transfer interaction and valence state of layered perovskite-type mixed valence complex [NH3(CH2) n NH3]2[(AuII2)(AuIIII4)(I3)2] (n = 7, 8), by means of 197Au Mössbauer spectroscopy

Cs₂[Au^I X ₂][Au^III X ₄](X = Cl, Br, and I) is well known for the three-dimensional perovskite-type gold mixed valence system. Recently, layered perovskite-type gold mixed valence complexes, [NH₃(CH₂) _n NH₃]₂[(Au^II₂)(Au^IIII₄)(I₃)₂] (n = 7 and 8), have been synthesized. We have investigated the relationship between the structural dimensionality and the Au^I–Au^III charge transfer interaction for Cs₂[Au^II₂][Au^IIII₄] and [NH₃(CH₂) _n NH₃]₂[(Au^II₂)(Au^IIII₄)(I₃)₂] (n = 7 and 8) by means of ¹⁹⁷Au Mössbauer spectroscopy.