Thermal Stability of Carbinofullerenes C38, C62, and C64

Physics of the Solid State - The thermal stability of recently predicted carbinofullerenes C38, C62, and C64 was examined using the molecular dynamics method. Their decomposition channels and...     

C60富勒烯及其非经典衍生物:C58,C59和C62的第一性原理计算

利用密度泛涵理论对具有四元环、五元环、六元环、七元环、八元环和九元环等的C60富勒烯及其非经典衍生物:C62,C60,C59和C58共8个笼状分子进行了结构优化和电子结构计算,得到平衡构型下的结合能、HOMO-LUMO能隙、电离能、电子亲和能.对具有缺陷环的富勒烯,还研究了H2分子的贯穿行为,讨论了贯穿势垒与缺陷环尺寸的关系.     

The microwave spectrum,substitution structure and dipole moment of cyanobutadiyne,HCCCCCN

Cyanobutadiyne (cyanodiacetylene), HCCCCCN, is sufficiently stable at low pressures to permit its rotational spectrum to be studied by microwave spectroscopy. The spectrum consists of a series of R-branch transitions typical of a linear molecule. The transitions with J = 9 to 14 which lie between 26.5 and 40.0 GHz have been measured for the vibrational ground state. Transitions have also been detected in natural abundance for all possible singly substituted ¹³C and ¹⁵N isotopic species. Deuteriated cyanobutadiyne, DCCCCCN, has also been synthesized and its ground state spectrum recorded. These measurements have enabled a complete substitution structure to be derived for the first time for a polyacetylene: r₈(HC_a) = 1.0569 ± 0.001, r₈(C_aC_b) = 1.2087 ± 0.001, r₈(C_bC_c) = 1.3623 ± 0.003, r₈(C_cC_d) = 1.2223 ± 0.004, r₈(C_dC_e) = 1.3636 ± 0.003, $\text{r}{}_8\text{(}\text{C}{}_{\mathrm{e}}\text{}\text{N}\text{) = 1.1606 ± 0.001}\text{A}\text{?}\text{(10}{}^{\mathrm{?10}}\text{m}\text{)}$. The spectroscopic parameters for the ground state are B₀ = 1331.3313 ± 0.001 MHz and D₀ = 0.0257 ± 0.002 KHz. The dipole moment, determined from the Stark effects of the J = 9 and 10 lines, is 4.33 ± 0.03 Debye.     

Infrared emission of 12C16O, 13C16O,and 12C18O

The combination of a new high-resolution grating spectrometer and a spontaneous emission source has made it possible to measure precisely the 1 → 0, 2 → 1, and 2 → 0 transitions of ¹²C¹⁶O relative to the accurately known ¹²C¹⁶O laser lines which have been referred to pure frequency standards by Eng et al. The 1 → 0 and 2 → 0 band centers agree to within 0.0002 cm^?1 with those measured relative to wavelength standards by Fourier transform spectroscopy (FTS). From a weighted simultaneous fit to the FTS-absorption, FTS-flame, our grating-emission, and microwave results, a set of calculated line positions was obtained for the 1 → 0, 2 → 1, and 2 → 0 transitions of ¹²C¹⁶O. The absolute accuracy of these line positions is believed to be ±0.0005 cm^?1 and we propose that the lines can be used as secondary wavenumber standards in the infrared.The spontaneous emission sequences v′ → (v′ ? 1) were measured for ¹²C¹⁶O up to v′ = 20, for ¹³C¹⁶O up to v′ = 11 (using a ¹³C-enriched sample), and for ¹²C¹⁸O up to v′ = 4 (in natural abundance). Internally consistent sets of Dunham coefficients were calculated from the best available data for the molecules of ¹²C¹⁶O, ¹³C¹⁶O, and ¹²C¹⁸O.     

Electron impact ionization cross-section of C2, C3, Si2, Si3, SiC,SiC2 and Si2C

Total ionization cross-sections for C₂, C₃, Si₂, Si₃, SiC, SiC₂ and Si₂C molecules have been calculated by electron impact. Spherical complex optical potential formalism has been employed for obtaining the inelastic cross-sections for these molecules. Then by applying complex scattering potential-ionization contribution method, total ionization cross-sections are derived. These cross-sections are calculated in the energy range from ionization threshold to 2?keV. There are no measurements available in the literature to the best of our knowledge with which our results can be compared. The results show a linear relationship between maximum ionization cross-section and square root of the ratio of polarizability to ionization potential, depending on its atomicity. This gives a confirmation for the consistency of the data reported here. Present work is a maiden attempt to find electron impact ionization cross-section for these molecules, except for C₂ and C₃.     

High-resolution Fourier transform infrared spectra of 12C32S, 12C33S, 12C34S,and 13C32S

The v = 1-0 infrared absorption bands of the ¹²C³²S, ¹²C³³S, ¹²C³⁴S, and ¹³C³²S isotopes and the v = 2-1 “hot” band of ¹²C³²S all in the ground electronic state were measured using a high-resolution Fourier transform spectrometer coupled to a long-path absorption cell. P- and R-branch transitions, up to J = 41 for ¹²C³²S, have been measured at 0.004 cm⁻¹ unapodized resolution. Rotational and centrifugal distortion parameters which are improved over those obtained in previous diode laser measurements for the less abundant ¹²C³³S and ¹³C³²S isotopes are reported. Improved v = 1-0 band origins of the various isotopes are also reported. Analysis included published microwave data along with the present IR measurements. The present results are compared with previous infrared diode laser, Fourier transform spectrometer, and microwave measurements.     

Mechanisms of inelastic scattering of low-energy protons by C6H6, C60, C6F12, and C60F48 molecules

The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2–7 eV by C₆H₆, C₆F₁₂, C₆₀, and C₆₀F₄₈ molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C₆H₆ + proton and C₆₀ + proton systems, starting from a distance of 6 Å from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H⁺ occurs with a probability close to unity and transforms the H⁺ ion into a hydrogen atom and the neutral C₆H₆ and C₆₀ molecules into cation radicals. The mechanism of interaction of low-energy protons with C₆F₁₂ and C₆₀F₄₈ molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C₆F₁₂ and C₆₀F₄₈ molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C₆F₁₂, C₆₀F₄₈), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C₆H₆, C₆₀). This effect is explained by the absence of active π-electrons in the case of fluorinated molecules.     

High-accuracy calculations of dipole, quadrupole, and octupole electric dynamic polarizabilities and van der Waals coefficients C 6, C 8, and C 10 for alkaline-earth dimers

The static and dynamic electric dipole, quadrupole, and octupole polarizabilities of the alkaline-earth atoms (beryllium, magnesium, calcium, strontium, and barium) in the ground state were calculated. The dynamic polarizabilities obtained were used to calculate the van der Waals coefficients C ₆, C ₈, and C ₁₀ of alkaline-earth metal dimers for the interaction of two like atoms in the ground state. The results are compared with other theoretical and experimental data.     

C60、C240、C60@C240富勒烯分子压缩特性的分子动力学研究

采用Tersoff-Brenner势的分子动力学方法,研究了双石墨层作用下C60、C240及C60@C240富勒烯分子的压缩力学特性.根据计算结果,讨论了三种分子压缩过程中几何构形、能量、压缩载荷等的变化及其差异.研究表明,压缩过程中,仅C240分子出现了“塌陷“现象,塌陷时,该分子的能量及外载一度下降;相同压缩应变下,C240的体积压缩率以及C60@C240的能量吸收率最大,而C60的体积压缩率及能量吸收率均最小; C60@C240分子的最大承载能力及C240的最大承受变形能力最大,而C60分子的最大承载和最大承受变形能力均最小;在C60@C240分子的压缩中,当应变小于20%时,内笼C60的体积及其能量变化很小;C60与C240之间的范德华尔能在整个压缩C60@C240分子的能量变化中仅仅占有非常小的份额.     

The 14C(α, α')14C and 13C(d,p)14C reactions

The isoscalar transition rates and neutron-stripping probabilities to states of ¹⁴C have been measured using the 35 MeV ¹⁴C(α, α')¹⁴C and 17.7 MeV ¹³C(d, p)¹⁴C reactions. States showing great charge asymmetries in pion scattering at 8.32 MeV (2⁺) and 11.7 MeV (4^?) were examined in detail. Isoscalar transition rates B(02) were determined to be 168, 96 and 74 fm⁴ for the 7.01, 8.32 and 10.45 MeV 2⁺ states, with identical single-neutron spectroscopic factors of 0.065, from the (d, p) data, for the lowest two states.     

Theoretical thermochemistry of the C60F18, C60F36, and C60F48 fluorofullerenes

Relative energies of C₆₀F_N fluorofullerenes are reproduced reasonably well at the B3LYP/6- 311G** level of theory employed in conjunction with isodesmic transfluorination reactions, although overestimation of steric repulsions among non-bonded atoms is evident for species with larger values of N. On the other hand, the MNDO method is found to be less suitable for studies of fluorofullerene thermochemistry. The gas-phase standard enthalpy of formation of the C₆₀F₁₈ species is predicted to lie between ?1500 kJ mol^?1 and ?1400 kJ mol^?1.     

Structural,electronic and magnetic properties of C59Ir,C58Ir2, and C69Ir heterofullerene nano-cages: first principles study

We studied the structural, electronic, and magnetic properties of C₅₉Ir, C₅₈Ir_2, and C₆₉Ir heterofullerenes by employing density functional theory and the generalized gradient approximation. There are six distinct isomers of C₅₈Ir₂ with high probability to form stable structures. The most stable structure of the C₆₉Ir heterofullerene was investigated by comparing the iridium binding energies at the different atomic sites on the D5h C₇₀ cage. There is a strong hybridization between the atomic orbitals of the iridium and those of the carbon atoms, leading to the spin quenching of the iridium atoms in the most stable C₅₈Ir₂ heterofullerene.     

Production of charged pions, kaons and antikaons in relativistic C + C and C + Au collisions

Production cross-sections of charged pions, kaons and antikaons have been measured in C+C and C+Au collisions at beam energies of 1.0 and 1.8 AGeV for different polar emission angles. The kaon and antikaon energy spectra can be described by Boltzmann distributions whereas the pion spectra exhibit an additional enhancement at low energies. The pion multiplicity per participating nucleon M(π⁺)/<A _part> is a factor of about 3 smaller in C+Au than in C+C collisions at 1.0 AGeV whereas it differs only little for the C and the Au target at a beam energy of 1.8 AGeV. The K⁺ multiplicities per participating nucleon M(K⁺)/ <A _part> are independent of the target size at 1 AGeV and at 1.8 AGeV. The K^- multiplicity per participating nucleon M(K^-)/ <A _part> is reduced by a factor of about 2 in C+Au as compared to C+C collisions at 1.8 AGeV. This effect might be caused by the absorption of antikaons in the heavy target nucleus. Transport model calculations underestimate the K^-/K⁺ ratio for C+C collisions at 1.8 AGeV by a factor of about 4 if in-medium modifications of K-mesons are neglected. Received: 10 December 1999 / Accepted: 14 November 2000     

Fusion, resonances and scattering in12C+12C reaction

The variation of fusion cross-section (σJ_fus) with energy in the¹²C+¹²C collision is linked to the underlying resonance phenomenon through the behavior of reaction cross-section (σ) of which σ_fus is taken as a part. The calculation of σ_fus is done through an energy-dependent imaginary potential in the optical model potential (OMP). Through dispersion relation, such an imaginary potential gives rise to energy-dependent real potential which is incorporated in the OMP. In our calculation, a form of potential for the nuclear part which has a soft repulsive in-built core is introduced based on similar works done earlier. The calculated results of σ_fus are used to explain the oscillatory structure, astrophysical S-factor and the decreasing trend at higher energies of the experimental σ_fus data in the case of¹²C+¹²C system with remarkable success. The potential used for fusion calculation is tested for fitting elastic scattering data at some energies and is found good in forward angles. Further improvement of the fitting of these data is obtained by incorporating a coupling potential in the surface region. About twenty resonances are observed in our calculation in the specific partial waves and some of them are found close to the experimentally identified resonances in¹²C+¹²C reaction. Thus, we provide an integrated and comprehensive analysis of fusion, resonance and scattering data in the best studied case of¹²C+¹²C reaction within the framework of optical potential model.