journal

# Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

journal
#1
Tao Ye, Xi Jiang, Dongyang Wan, Xingzhi Wang, Jun Xing, Thirumalai Venkatesan, Qihua Xiong, Seeram Ramakrishna
Aligned and flexible electrospun carbon nanomaterials are used to synthesize novel carbon perovskite nanocomposite for the first time. The free electron diffusion length in CH3NH3PbI3 phase of the CH3NH3PbI3/carbon nanocomposite is observed to almost double that of bare CH3NH3PbI3 and nearly 95% of the photogenerated free holes can inject from CH3NH3PbI3 phase to the carbon nanomaterials. Furthermore, the exciton binding energy in the composite is estimated to be ~23 meV by utilizing temperature dependent optical absorption spectroscopy...
October 22, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#2
Qi Wie, Yudong Cao, Sabre Kais, Bretislav Friedrich, Dudley Herschbach
We investigate several aspects of realizing quantum computation using entangled polar molecules in pendular states. Quantum algorithms typically start from a product state |00⋯0⟩ and we show that up to a negligible error, the ground states of polar molecule arrays can be considered as the unentangled qubit basis state |00⋯0⟩ . This state can be prepared by simply allowing the system to reach thermal equilibrium at low temperature (<1 mK). We also evaluate entanglement, characterized by concurrence of pendular state qubits in dipole arrays as governed by the external electric field, dipole-dipole coupling and number N of molecules in the array...
October 21, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#3
Toshihiko Shimasaki, Jin-Tae Kim, David DeMille
We report the production of ultracold (85) Rb(133) Cs molecules in their rovibronic ground state X (1) Σ(+) (v=0; J=0), by short-range photoassociation (PA) to the 2 (1) Π1 , 2 (3) Π1 , and 3 (3) Σ1+ states. In the PA frequency range from 11650 to 12150 cm(-1) (corresponding to energy levels 15500-16000 cm(-1) above the bottom of the X potential), we have observed 40 sets of new PA lines. For selected PA states, we investigate vibrational branching, rotational branching, and saturation behavior. Among these 40 new PA lines, the 3 (3) Σ1+ (v=3) state has the highest molecule production rate of 2 x 10(3)  molecules s(-1) into the rovibronic ground state...
October 20, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#4
Vahid Sokhanvaran, Saeid Yeganegi
The quantum mechanics (QM) method and Grand Canonical Monte Carlo (GCMC) simulations were performed to study the effect of lithium cation doping on the adsorption and separation of CO2, CH4 and H2 on 2-fold interwoven metal-organic framework (MOF) Zn2(NDC)2(diPyNI). The second order Moller-Plesset (MP2) calculations on the (Li+-diPyNI) cluster model showed that the energetically most favorable lithium binding site is above the pyridine ring side and at a distance of 1.817 Å from the oxygen atom. The results revealed that the adsorption capacity of Zn2(NDC)2(diPyNI) for carbon dioxide is higher than that of hydrogen and methane at room temperature...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#5
Ivan Kozyryev, Louis Baum, Kyle Matsuda, John M Doyle
An experimentally feasible strategy for direct laser cooling of polyatomic molecules with six or more atoms is presented. Our approach relies on the attachment of a metal atom to a complex molecule, where it acts as an active photon cycling site. We describe a laser cooling scheme for alkaline earth monoalkoxide free radicals taking advantageof the phase space compression of a cryogenic buffer-gas beam. Possible applications are presented including laser cooling of chiral molecules and slowing of molecular beams using coherent photon processes...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#6
Di Shu, Ionel Simbotin, Robin Côté
We investigate the energy dependence of inelastic processes in systemswhich possess Efimov states. We consider the three-body recombinationrate $K_3$ where three free atoms interact to produce anatom--dimer pair, and the relaxation rate $K_{\rm rel}$where an atom quenches a weakly bound state of a dimernear an Efimov resonance to more deeply bound levels.Using a modelcapturing the key features of the Efimov problem, weidentify new energy regimes for $K_3$, namely the NTR (NearThreshold Resonance) regime behavior $E^{-2}$ for negativescattering lengths and the NTS (Near Threshold Suppression) regimebehavior $E^2$ for positive scattering lengths...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#7
Elena Redchenko, Mikhail Lemeshko
We study a polar molecule immersed in a superfluid environment, such as a helium nanodroplet or a Bose-Einstein condensate, in the presence of a strong electrostatic field. We show that coupling of the molecular pendular motion, induced by the field, to the fluctuating bath leads to formation of pendulons -- spherical harmonic librators dressed by a field of many-particle excitations. We study the behavior of the pendulon in a broad range of molecule-bath and molecule-field interaction strengths, and reveal that its spectrum features a series of instabilities which are absent in the field-free case of the angulon quasiparticle...
October 18, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#8
Daisuke Asakura, Eiji Hosono, Masashi Okubo, Yusuke Nanba, Haoshen Zhou, Per-Anders Glans, Jinghua Guo
The changes in electronic structure of LiMn0.6Fe0.4PO4 nanowire during the discharge process were investigated by using ex situ soft X-ray absorption spectroscopy (XAS). The Fe L-edge XAS attributed the potential plateau at 3.45 V vs. Li/Li+ of the discharge curve to a reduction of Fe3+ to Fe2+. The Mn L-edge XAS spectra exhibited the Mn2+ multiplet structure throughout the discharge process, while the crystal-field splitting was slightly enhanced in going to the fully-discharged state. The configuration-interaction full-multiplet calculation for the XAS spectra revealed that the charge-transfer effect from the O 2p to Mn 3d orbitals should be considerably small unlike that from the O 2p to Fe 3d orbitals...
October 17, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#9
Weiqing Zhang, Ju Hyeon Lee, Hye Ah Kim, Byung Gwun Jin, Bong Jun Kim, Lee Yeong Kim, Bum Suk Zhao, Wieland Schöllkopf
Molecular beams of He and D₂ are scattered from a ruled diffraction grating in conical-mount geometry under grazing-incidence conditions. Fully resolved diffraction patterns as a function of detection angle are recorded for different grating azimuth angles and for two different kinetic energies of the particle beams. Variations in diffraction peak widths are traced back to different velocity spreads of He and D₂ determined by time-of-flight measurements. A comprehensive analysis of diffraction intensities confirms universal diffraction, i...
October 17, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#10
Bruno Schulz, Alejandro Saenz
A system of two dipolar particles that are confined in a double-well potential and interact via a realistic isotropic interaction potential is investigated as a protoype for ultracold atoms with a magnetic dipole moment or ultracold dipolar heteronuclear diatomic molecules in double-well traps or in optical lattices. The resulting energy spectrum is discussed as a function of the dipole-dipole interaction strength. The variation of the strength of the dipole-dipole interaction is found to lead to various resonance phenomena...
October 17, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#11
C W Liu, T N Lin, L Y Chang, Z C Jiang, J L Shen, P W Chen, J S Wang, Chi-Tsu Yuan
Compared with most mature cadmium-containing quantum dots (QDs), carbon nano-dots (CNDs) is a newly emerged class of colloidal nanomaterials that exhibit unique photoluminescence (PL) properties while are non-toxic and can be easily manufactured with low-cost precursor materials. However, solid CNDs exhibit poor PL quantum yields (QYs) due to inefficient radiative transition that would significantly hinder their practical uses in optoelectronic devices. To address these issues, hybrid plasmonic nano-antennas, consisted of Au nanorods (Au-NRs) coupled to a flat Au thin film, were used to enhance the spontaneous emission of solid CNDs with broad spectral linewidth...
October 13, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#12
Veera Mohana Rao Kakita, Ramakrishna V Hosur
The importance of Hadamard encoding pulses in selective 1D-PSYCHE-TOCSY is discussed for the chemical shift analysis of complex natural products, at ultra-high resolution. Herein, we have adapted Hn Hadamard matrices in the 1D-PSYCHE-TOCSY and observed an overall ~ square root of 'n' fold enhancement in S/N, when compared to the conventional 1D-PSYCHE-TOCSY recorded with refocusing only one spin at a time. This enhancement in the S/N facilitates observation of very weak long-range chemical shift correlations from Hadamard encoded PSYCHE-TOCSY (HE-PSYCHE-TOCSY)...
October 11, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#13
Chandra Nath Roy, Debasmita Ghosh, Somrita Mondal, Somashree Kundu, Susmita Maiti, Abhijit Saha
The mechanism of surface enhanced Raman spectroscopy (SERS) is not very clear in view of the magnitude of contribution of electromagnetic factor as well as chemical mechanism. The present report presents the extent of adsorptions at different temperatures in terms of signal enhancements in the process of SERS employing synthesized silver nanoparticles (AgNPs) of various shapes as substrate and dye molecules, crystal violet or rhodamine 6G as model Raman probe. With rising temperature for chemisorptions, the SERS signal increases to a certain temperature and subsequently decreases gradually...
October 10, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#14
Jose Maria Carnerero, Aila Jimenez-Ruiz, Paula Margarita Castillo, Rafael Prado-Gotor
The interactions of DNA, whether long, hundred base pair chains or short-chained oligonucleotides, with ligands play a key role in the field of structural biology. Its biological activity not only depends on the thermodynamic properties of DNA-ligand complexes, but can and often is conditioned by the formation kinetics of those complexes. On the other hand, gold nanoparticles (AuNPs) have long been known to present excellent biocompatibility with biomolecules and are themselves remarkable for their structural, electronic, magnetic, optical and catalytic properties, radically different from those of their counterpart bulk materials, and which make them an important asset in multiple applications...
October 10, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#15
Wenting Zhang, Yafei Luo, Yanyan Xu, Wenqian Li, Wei Shen
Aromatic sulfonyl groups have attracted increasing interest due to unique electronic features. In this article, a series of Ir(III) complexes bearing fluorinated phenylsulfonyl were calculated via density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. To further explore phosphorescence efficiencies, the factors which determine the radiative decay rate constant kr and the non-radiative decay rate constant knr were computed. As demonstrated by the results, complex 4, introducing fluorinated phenylsulfonyl into 5-position of phenyl rings for all three C^N ligands, is supposed to have the highest phosphorescence efficiencies with larger kr and the smallest knr among these complexes...
October 7, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#16
Erwan Coadou, Peter Goodrich, Alex R Neale, Laure Timperman, Christopher Hardacre, Johan Jacquemin, Mérièm Anouti
During this work, a novel series of hydrophobic room temperature ionic liquids (ILs) based on five ether functionalized sulfonium cations bearing the bis{(trifluoromethyl)sulfonyl}imide, [NTf2]- anion were synthesized and characterized. Their physicochemical properties, such as density, viscosity and ionic conductivity, electrochemical window along with thermal properties including phase transition behavior and decomposition temperature, have been measured. All of these ILs showed large liquid range temperature, low viscosity and good conductivity...
October 7, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#17
Nadia Kapernaum, Carsten Müller, Svenja Moors, M Christian Schlick, Eugen Wuckert, Sabine Laschat, Frank Gießelmann
In ionic liquid crystals the orthogonal smectic A phase is the most common phase while the tilted smectic C phase is rather rare. We now present a new study with five novel ionic liquid crystals exhibiting both a smectic A as well as the rare smectic C phase. Two of them have a phenylpyrimidine core while the other three are imidazolium azobenzenes. Their phase sequences and tilt angles were studied by polarizing microscopy and their temperature dependent layer spacing as well as their translational and orientational order parameters were studied by X-ray diffraction...
October 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#18
Matthew J Murray, Hannah M Ogden, Carlos Toro, Qingnan Liu, Amy S Mullin
We report state-resolved collision dynamics for CO molecules prepared in an optical centrifuge and measured with high resolution transient IR absorption spectroscopy.Time-resolved polarization-sensitive measurements of excited CO molecules in the J=29 rotational state reveal that oriented angular momentum of CO rotors is relaxed by impulsive collisions.Translational energy gains for molecules in the initial plane of rotation are 3-fold larger than for randomized angular momentum orientations, indicating the presence of anisotropic kinetic energy...
October 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#19
Samuel Markson, Seth T Rittenhouse, Richard Schmidt, James P Shaffer, Hossein R Sadeghpour
We calculate vibrational spectra of ultralong-range Cs(32p) Rydberg molecules which form in an ultra-cold gas of Cs atoms. We account for the partial-wave scattering of the Rydberg electrons from the Cs perturber atoms by including the full set of spin-resolved 1,3 S_J and 1,3 P_J scattering phase shifts, and allow for the mixing of singlet (S = 0) and triplet (S = 1) spin states through Rydberg electron spinorbit and ground state electron hyperfine interactions. Excellent agreement with observed data in Saßmannshausen et al...
October 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
#20
Dieter Gerlich, Juraj Jašík, Erik Andris, Rafael Navrátil, Jana Roithová
The nominal temperature range of cryogenic radio-frequency ion traps has recently been extended down to T=2.3 K. Whereas in situ He tagging of mass-selected ions embedded in dense helium buffer gas is becoming common for recording IR spectra through photofragmentation of small and large ions, much less activity is devoted to the field of cold chemistry, which in this contribution means the two orders of magnitude extending from 300 to below 3 K. The importance of this temperature range for understanding the dynamics of bi- and termolecular reactions is illustrated with new results for the time-honored reaction of FeO(+) with H2 obtained with the cryogenic ion trap ISORI in Prague...
October 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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