DISSOLUTION OF IRON TO COPPER IN Fe60Cu40 ALLOY BY MECHANICAL ALLOYING AND SUBSEQUENT DECOMPOSITION

A metastable alloy with composition Fe₆₀Cu₄₀ can be prepared in single phase of a fcc structure by mechanical alloying, although Fe-Cu system is virtually immiscible in its equilibrium state at ambient temperature. The M?ssbauer spectra of this supersaturated solid solution could be fitted by two subspectra whose hyperfine magnetic fields are 200 kOe and 250kOe. In this metastable alloy, the iron atoms at the interface are easy to form clusters characterized as α-Fe at a temperature below 250℃, whereas the iron atoms in the body will cluster together at a higher temperature above 350℃ and behave as γ-Fe, and then transform to ferromagnetic bcc iron occurs.     

Synthesis and Spectroscopic Characterizations of the Mono-and Bimolecular Iron(Ⅲ) Complexes by the Interaction With Tris Buffer in Neutralized Media: Biological and Morphological Investigations

The reaction of iron(Ⅲ) anions, FeCl_3 and Fe_2(SO_4)_3 with tris(hydroxymethyl) aminomethane(Tris) in a 1∶2 molar ratio affords the new coordination compounds NH_4[Fe_2(Tris)_2(H_2O)_4(SO_4)](Ⅰ) and NH_4[Fe(Tris)_2(H_2O)_2](Ⅱ). These compounds were characterized by elemental analysis, and their molecular structures were determined by spectroscopic methods(infrared and electronic spectra), magnetic susceptibility, and molar conductivity measurements, and further corroborated by thermo gravimetric analysis and its differential(TGA/DrTGA). According to the experimental data, the complexes can be characterized in the solid state as mono-and binuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complexes was confirmed by the magnetic susceptibility measurement of NH_4[Fe_2(Tris)_2(H_2O)_4(SO_4)], which consists of a six-coordinate iron atoms in a distorted octahedral environment constructed from four O atoms(two Tris molecules), two O atoms from the loosely associated SO_4 coordinated ligand, and O, N of second Tris molecule with occupying by four oxygen atoms of coordinated water molecules. Regarding, NH_4[Fe(Tris)_2(H_2O)_2] complex the mono iron atom is surrounded by six oxygen atoms as four by two Tris molecules and two coordinated water molecules in axial form. Antibacterial and anticancer activities of the complexes were studied and the complexes were screened against bacteria, colorectal adenocarcinoma(Caco-2) and breast cancer(Mcf-7) cell lines.     

In First Time:Synthesis and Spectroscopic Interpretations of Manganese（Ⅱ）,Nickel（Ⅱ）and Mercury（Ⅱ）Clidinium Bromide Drug Complexes

Clidinium is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have an antispasmodic and antisecretory effect on the gastrointestinal tract. Inhibits the muscarinic effects of acetylcholine at neurotransmitter sites after parasympathetic ganglia. It is used to treat peptic ulcer disease and to help relieve stomach or stomach cramps or cramps due to abdominal cramps, diverticulitis, and irritable bowel syndrome. Mononuclear complexes of the manganese(Ⅱ), nickel(Ⅱ) and mercury(Ⅱ) with clidinium bromide drug (C₂₂H₂₆NO₃) types [M(C₂₂H₂₅NO₃)₂(H₂O)₄] and [Hg(C₂₂H₂₅NO₃)₂(H₂O)₂] where M=Mn (Ⅱ) and Ni(Ⅱ), have been synthesized and characterized on the basis of elemental analysis, conductivity measurements, magnetic, electronic, 1H-NMR and infrared spectral studies. The complexes confirm to 1∶2 stoichiometry and are non-electrolytes. The clidinium drug ligand (C₂₂H₂₆NO₃) act as a deprotonated monovalent monodentate chelate coordinating through hydroxyl oxygen where IR spectral bands of clidinium bromide shows a band at 3 226 cm-1 assigned to the OH group stretching frequency, this band ν(O-H) stretching vibration motion is disappeared in case of the infrared spectra of the Mn(Ⅱ), Ni(Ⅱ), and Hg(Ⅱ) complexes suggesting the involvement of the oxygen atom of the deprotonated OH group of clidinium ligand in complexation. The band for the ν(C-O) of alcoholic group of clidinium that appears at 1 240 cm-1 has blue shifted after complexity, indicating the participation of the alcoholic group in the coordination . 1H NMR spectrum for clidinium bromide show a singlet peak at 3.65 ppm due to proton of OH group which isn’t observed in the spectrum of mercury(Ⅱ) complex referring to the deprotonation of OH group and participated in the complexation. Based on electronic spectra, IR spectra and magnetic moment measurements; six coordinated octahedral structures have been proposed for the manganese and nickel(Ⅱ) complexes, while mercury(Ⅱ) complex has a four coordinated geometry. Thermogravimetric analyses studies revealed the presence of coordinated water molecules. For instance the X-ray powder diffraction pattern and scanning electronic microscopy for the Hg(Ⅱ) complex deduced that it was isolated in nanostructured with crystallinity form.     

Spectroscopic Investigations for the Six New Synthesized Complexes of Fluoroquinolones and Quinolones Drugs With Nickel(Ⅱ) Metal Ion: Infrared and Electronic Spectroscopy

Quinolone has a broad spectrum of synthetic antibiotics with a strong therapeutic effect and quinolone is a term used for chemical treatments used to treat a powerful bacteria. Quinolones are divided into 4 generations according to the bacterial spectrum, the majority of quinolones used clinically belong to the sub fluoroquinolones group, which has a fluorine atom linked to the central ring system, usually on its carbon atom 6 or 7. Herein in this article, six new nickel(Ⅱ) complexes (Ⅰ-Ⅵ) have been synthesized in aqueous alkaline media at pH ranged 8-9, the chemical reactions take place between levofloxacin (HLEV), lomefloxacin (HLOM), nalidixic acid (HNLA), oxolonic acid (HOXO), pipemidic acid (HPIP), and pefloxacin mesylate (HPEF) with nickel(Ⅱ) nitrate hexahydrate. The microanalytical (percentage of carbon, hydrogen and nitrogen), molar conductance (Λ_m), Infrared (FTIR) spectra, electronic (UV-Vis) spectra, and effective magnetic moment instrumentals were used to identify the suggested structures and their surface morphology. According the analytical and spectroscopic analyses, the stoichiometry between nickel(Ⅱ) metal ion and drug ligands was found to be 1∶2 with general formula as [Ni(L)₂(H₂O)₂]·xH₂O (L=LEV (Ⅰ), LOM (Ⅱ), NAL (Ⅲ), OXO (Ⅳ), PIP (V), and PEF (Ⅵ); x=2 or 4). By the comparison between FTIR spectra of quinolone drugs and their complexes, it can be deduced that all the drug ligands act as a bidentate chelates through oxygen atoms of pyridine ring and carboxylate group. The electronic configuration of all synthesized nickel(Ⅱ) complexes were octahedral geometry which confirmed based on the values of magnetic susceptibility and the electronic transition bands.     

Raman spectra and XPS studies of phase changes in Ge2Sb2Te5 films

Ge_2Sb_2Te_5 film was deposited by RF magnetron sputtering on Si (100) substrate. The structure of amorphous and crystalline Ge_2Sb_2Te_5 thin films was investigated using XRD, Raman spectra and XPS. XRD measurements revealed the existence of two different crystalline phases, which has a FCC structure and a hexagonal structure, respectively. The broad peak in the Raman spectra of amorphous Ge_2Sb_2Te_5 film is due to the amorphous －Te－-Te－ stretching. As the annealing temperature increases, the broad peak separates into two peaks, which indicates that the heteropolar bond in GeTe_4 and the Sb－Sb bond are connected with four Te atoms, and other units such as (TeSb) Sb－Sb (Te_2) and (Sb_2) Sb－Sb (Te_2), where some of the four Te atoms in the above formula are replaced by Sb atoms, remain in crystalline Ge_2Sb_2Te_5 thin film. And from the results of Raman spectra and XPS, higher the annealing temperature, more Te atoms bond to Ge atoms and more Sb atoms substitute Te in (Te_2) Sb－Sb (Te_2).     

Synthesis,Structural,Spectroscopic Characterization and Biological Properties of the Zn(Ⅱ),Cu(Ⅱ),Ni(Ⅱ),Co(Ⅱ),and Mn(Ⅱ) Complexes With the Widely Used Herbicide 2,4-Dichlorophenoxyacetic Acid

2,4-Dichlorophenoxyacetic acid (2,4-D) is a board-leaf selective herbicide and globally used in agricultural activities. Complexation mode, spectroscopic investigations and biological properties of complexes formed between 2,4-D (C₆H₃Cl₂OCH₂·COOH; HL) with Zn(Ⅱ), Cu(Ⅱ), Ni(Ⅱ), Co(Ⅱ), and Mn(Ⅱ) metal ions were investigated. To characterize the binding mode between 2,4-D and the metal ions, many physicochemical approaches were employed. The complexes obtained are characterized quantitatively and qualitatively by using micro elemental analysis, FTIR spectroscopy, UV-Vis spectroscopy, 1H-NMR, and magnetic susceptibility measurements. Results of these approaches suggested that the gross formula of the complexes obtained with the metal ions were [ZnL₂](2H₂O (1), [CuL₂(H₂O)₂] (2), [NiL₂](3H₂O (3), [CoL₂(H₂O)₂] (4), and [MnL₂(H₂O)₂] (5). In all complexes, two L- anion were coordinated the metal ion by their bidentate carboxylate groups. From the spectral study, all the complexes obtained as monomeric structure and the metals center moieties are six-coordinated with octahedral geometry except Ni(Ⅱ) and Zn(Ⅱ) complexes which existed as a tetrahedral and square pyramidal geometry respectively. The complexes were screened in vitro against several microbes (fungi and bacteria) using Kirby-Bauer disc diffusion method, and data has demonstrated that complex 3 showed excellent antifungal activity.     

Preparation and Spectroscopic of Vanadyl(Ⅱ) Vitamin D_3 Amino Acid Mixed Complexes as Insulin Mimetic Drug

A new six intraperitoneal injection insulin-mimetic vanadyl(Ⅱ) compounds [(VD-1₃)(VO+2)(AA-1_n)] (where (n=1～6); AA₁=isoleucine, AA₂=threonine, AA₃=proline, AA₄=phenylalanine, AA₅=lysine and AA₆=glutamine) were synthesized by the chemical reactions between vitamin D₃ (VD₃), VOSO₄ and amino acids (AA_n) with equal molar ratio 1∶1∶1 in neutralized media. The structures of these complexes were elucidated by spectroscopic methods like, infrared and solid reflectance spectroscopes. Magnetic moments and electronic spectra reveal square pyramid geometrical structure of the complexes. The infrared spectra assignments of these complexes revealed that the chelation towards vanadyl(Ⅳ) ions existed via deprotonation of the hydroxyl group of VD₃ drug ligand and so amino acids act as bidentate ligand via N-amino and O-carboxylate groups. The anti-diabetic efficiency of these complexes were evaluated against streptozotocin induced diabetic male albino rats.     

PLE spectra analysis of the sub-structure in the absorption spectra of CdSeS quantum dots

The semiconductor CdSeS quantum dots (QDs) embedded in glass are analysed by means of absorption spectra, photoluminescence (PL) spectra and photoluminescence excitation (PLE) spectra. The peaks of absorption spectra shift to lower energies with the size of QD increasing, which obviously shows a quantum-size effect. Using the PLE spectra, the physical origin of the lowest absorption peak is analysed. In PLE spectra, the lowest absorption peak can be deconvoluted into two peaks that stem from the transitions of 1S_3/2--1S_e and 2S_3/2--1S_e respectively. The measured energy difference between the two peaks is found to decrease with the size of QD increasing, which agrees well with the theoretical calculation for the two transitions. The luminescence peak of defect states is also analysed by PLE spectra. Two transitions are present in the PLE, which indicates that the transitions of 1S_3/2--1S_e and 2S_3/2--1S_e are responsible for the defect states luminescence.     

Further monopole effects in neutron-rich Sb isotopes

The level spectra of neutron-rich Sb isotopes have been investigated within a shell-model space containing cross-shell excitations and the intruder orbit i_13/2.High-spin levels(27/2^-) and(29/2^-) in 135 Sb are taken over by the monopole effect induced by orbit i_13/2.The ground state and excited levels in 136 Sb are well improved by considering the monopole correction between neutron orbits f_7/2 and h_9/2.The energy shrinking of the ...     

Spectroscopic Characterizations of Metal-Complexes of 4-Hydroxybenzoic Acid With the Ni(Ⅱ), Mn(Ⅱ), and Cu(Ⅱ) Ions

One of the phenolic acids is 4-hydroxybenzoic acid (HBA) which takes the form of a white crystalline solid with a molecular formula of C₇H₆O₃, a melting point of 214.5 ℃ and a molecular weight of 138.12 g·mol-1. It soluble in polar organic solvents like acetone and alcohols, and slightly soluble in chloroform and water. The reactions between the metal ions and the HBA were carried out under specific conditions like (molar reaction was 2∶2 (ligand to metal), reaction temperature was 60 ℃, media was neutral (pH 7), and solvent was H₂O ∶MeOH (1∶1). Under these conditions, the HBA was deprotonated to form (HOC₆H₄CO-₂; L-). The ligand L- was coordinated to the metal ions forming the metal complexation. The reaction of 4-hydroxybenzoic acid (HOC₆H₄CO₂H; HL) with the Ni(Ⅱ), Mn(Ⅱ) and Cu(Ⅱ) ions afford metal-complexes with gross formula of [Ni₂L₂(NO₃)₂(H₂O)₄], [Mn₂L₂(NO₃)₂(H₂O)₄] and [Cu₂L₂(NO₃)₂(H₂O)₄], respectively. These complexes were characterized by elemental analysis (CHN), magnetic susceptibility, UV-Vis spectra, infrared (IR), and X-ray powder diffraction (XRD) techniques. The complexes of HBA are insoluble in common solvents and hence molar conductance could not be measured, but this very insolubility indicates that the complexes are neutral. Data has demonstrated that the ligand (L-) was coordinated to the metal ion by bidentate bridging carboxylate group (COO-), with an octahedral geometry. Thus, HBA is expected to act as bidentate uninegative ions and the coordination number of the metal ions is six. XRD results showed that the complexes possess uniform and organized microstructures in the nanometer range with a main diameter in the range of 11～28 nm.     

Synthesis,Spectroscopic Characterization,Thermogravimetric and Biological Activity Evaluation of Te(Ⅳ),Se(Ⅳ),V(Ⅲ),Nb(Ⅴ),Ta(Ⅴ)Complexes With Indole-3-Acetic Acid Plant Hormone Ligand

Te(Ⅳ), Se(Ⅳ), V(Ⅲ), Nb(Ⅴ) and Ta(Ⅴ) complexes of indole-3-acetic acid (IAAH) ligand were synthesized, characterized by elemental analysis and various spectroscopic techniques like, IR, 1H-NMR, X-ray powder diffraction, UV-Visible, thermogravimetry analysis, magnetic measurements, molar conductance and surface morphology using SEM. All the synthesized complexes of IAAH ligand have 1∶2 stoichiometry of the types [Te(IAA)₂(NH₃)₂]·2Cl (Ⅰ), [Se(IAA)₂(NH₃)₂]·2Cl (Ⅱ), [V(IAA)₂(NH₃)(Cl)] (Ⅲ), [Nb(IAA)₂(Cl)₃] (Ⅳ), and [Ta(IAA)₂(Cl)₃] (Ⅴ). Spectral analysis indicates octahedral geometry for the Te(Ⅳ), Se(Ⅳ) and V(Ⅲ) complexes, whereas both Nb(Ⅴ) and Ta(Ⅴ) have a seven-coordination. The bonding sites are the oxygen atoms of carboxylate group for the deprotonated indole-3-acetic acid (IAA) ligand. The thermogravimetry analysis studies gave evidence for the presence of other coordinated molecules (Cl or NH₃) in the composition of IAA complexes, which were further supported by IR and micro analytical measurements. The higher molar conductance data of tellurium and selenium (Ⅳ) complexes reveal that these chelates are electrolytes, while low conductivity values for the vanadium(Ⅲ), niobium and tantalum(Ⅴ) chelates indicated a non-electrolytes. To test the antibacterial property of the five complexes in this study, four bacterial strains Klebsiella (G-), Escherichia coli (G-), Staphylococcus aureus (G+) and Staphylococcus epidermidis (G+) were used in the investigation. The effects of the five complexes in the cytotoxicity of Caco-2 and Mcf-7 human cancer cell lines were studied Neutral red uptake assay for the estimation of cell viability/cytotoxicity protocol.     

Site-Selective Magnetic Moment Collapse in Compressed Fe5O6

Iron oxide is one of the most important components in the Earth’s mantle.The recent discovery of the stable presence of Fe₅O₆ in the Earth’s mantle environment has stimulated significant interests in understanding of this new category of iron oxides.We report the electronic structure and magnetic properties of Fe₅O₆ calculated by the density functional theory plus dynamic mean field theory(DFT+DMFT) approach.Our calculations indicate that Fe₅     

Preparations and Spectroscopic Studies on the Three New Strontium(Ⅱ), Barium(Ⅱ), and Lead(Ⅱ) Carbocysteine Complexes

Carbocisteine, also known as carbocysteine, is a mucolytic that reduces the viscosity of sputum and thus can be used to help relieve symptoms of chronic obstructive pulmonary disorder and bronchiectasis by allowing the sufferer to expel sputum more easily. A total of three new metal complexes of carbocysteine, HCcy with the metal ions Sr(Ⅱ), Ba(Ⅱ), and Pb(Ⅱ) have been successfully prepared in alkaline medium in situ H₂O/CH₃OH (50/50 w/w). The complexes obtained are characterized quantitatively and qualitatively by using micro elemental analysis, FTIR spectroscopy, UV-Vis spectroscopy, X-ray powder diffraction spectroscopy, 1H-NMR, and conductivity measurements. From the spectral study, all the synthesized Ccy complexes obtained as monomeric structure and the metals center moieties are six-coordinated except lead(Ⅱ) complex which existed as a four-coordinated respectively, suggesting formulas [Sr(Ccy)(H₂O)₂], [Ba(Ccy)(H₂O)₂] and [Pb(Ccy)] in neutral form. Beside, regarding both Sr(Ⅱ) and Ba(Ⅱ) complexes, the aquo groups are existed inside the coordination sphere. The infrared assignments reveal that HCcy ligand act as a bidentate ligand with the metal ions through oxygens of the deprotonated carboxylic COOH group. The 1H-NMR spectrum of the [Ba(Ccy)(H₂O)₂] complex has an absent of the proton of -COOH groups upon the deprotonated of carboxylic group.     

PHASE TRANSITIONS IN Bi2Sr2(Cu1-zFez)O6+δ

We have investigated, by X-ray diffraction, a series of single crystals of Bi-based oxides with the nominal composition Bi₂Sr₂(Cu_1-zFe_z)O_6+δ(0≤z≤0.55). In this system we observed two structural phase transitions with the increase of the doping content. The first transition, from an incommensurate monoclinic phase to an incommensurate orthorhombic phase, occurs at a doping content of iron z_Fe=0.027. The second one corresponds to a phase transition from an incommensurate orthorhombic phase to a commensurate orthorhombic phase at z_Fe=0.34. The comparison of these results with those for more limited substitutions of Zn and Ni indicates the significant role of the insertion of the extra oxygen in the (Bi-O)_∞ double layers.     

NEUTRON-POWDER-DIFFRACTION STUDY OF THE STRUCTURE AND MAGNETIC PROPERTIES OF Nd2Fe14Si3

The crystal and magnetic structures of Nd₂Fe₁₄Si₃ at room temperature were refined by Rietveld analysis of neutron-powder-diffraction data. It was found that silicon atoms occupy preferentially both 18h and 18f of Th₂Zn₁₇-type structure with occupancies 0.36 and 0.14, respectively, The Fe-Fe bond-lengths computed with the refined crystallographic parameters have optimum values, as compared with those of Nd₂Fe₁₇ compounds, which can explain well why the Curie temperature rises strongly when the unit cell volume reduces with the substitution of silicon for iron in Nd₂Fe₁₇.     

DNA Binding and Antitumor Activity of a New Fluorescent Probe Eu(Ⅲ)-Complex Containing 4-Methyl-Coumarin Moiety

A new europium (Ⅲ) complex containing (4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid moiety (CMMC) was synthesized, characterized, and confirmed as antitumor agent and fluorescent probe. The spectroscopic measurements of Eu(Ⅲ) in the presence of CMMC were obtained in different solvents. The results show that the strongest Eu(Ⅲ) emission bands were monitored in iso-propyl alcohol while the weakest Eu(Ⅲ) emission band was observed in acetonitrile. The interaction of Eu(Ⅲ)-(CMMC)₂ complex with DNA was monitored using absorption and emission techniques. From fluorescence titration measurements, the binding constants of DNA with Eu(Ⅲ)-(CMMC)₂ complex were found to be 1.04×105 L·mol-1 in Tris-HCl and 1.17×107 L·mol-1 in DMSO-Tris-HCl buffer (9∶1 V/V). Hypochromism was observed from the absorption titration experiment which indicates the intercalation of Eu(Ⅲ)-complex between the base pair of DNA. This result further confirmed by fluorescent Ethidium bromide displacement assay. The fluorescence calibration curve was used for the determination of DNA with LOD of 1.2 ng in DMSO-Tris-HCl buffer (9∶1 V/V) and 5 ng in Tris-HCl buffer. The preliminary antitumor investigation shows promising cytotoxicity against MDA-MB-231, MCF-7 (mammary cancer), and PC-3 (prostate carcinoma) cell lines with IC₅₀ values of 40.63, 25.42 and 30.25 μmol·L-1, respectively.     

Effect of In_xGa_(1-x)As Interlayer on Surface Morphology and Optical Properties of GaSb/InGaAs Type-Ⅱ Quantum Dots Grown on InP (100) Substrates

The effects of indium composition in InGaAs interlayer on morphology of GaSb/InGaAs quantum dots(QDs)and on optical properties of GaSb/fnGaAs QD material system are studied.AFM images show that the change of the indium composition in InGaAs interlayer can alter the GaSb QD morphology.It is found that low indium composition in InGaAs interlayer can promote the formation of QDs,while high indium composition can inhibit the formation of QDs.The photoluminescence(PL) spectra of GaSb/InGaAs QDs at 8K under low excitation power indicate that the third root of the excitation power is linear with the peak position,which provides a direct evidence for their luminescence belonging to type-Ⅱ material optical transition.The PL spectra at 8K under an excitation power of 90 mW show that the optical properties of GaSb/InGaAs QD material system can be affected by the indium composition in the InGaAs interlayer,and the PL peak position is linear with the indium composition.The optical properties of GaSb/InGaAs QDs can be improved by adjusting the indium composition in the InGaAs interlayer.     

Spectroscopic and Fluorescence Studies on the Trivalent Ce,Eu,Nd and La Metal Ions Rhodamine C Florescent Dye Complexes

The four isolates solid complexes: [La(RHC)(NO₃)₂]·3H₂O, [Nd(RHC)(NO₃)₂]·4H₂O, [Eu(RHC)(NO₃)₂]·2H₂O, and [Ce(RHC)(NO₃)₂]·5H₂O that obtained by the reaction of the nitrate salts of the Ce(Ⅲ), Eu(Ⅲ), Nd(Ⅲ) and La(Ⅲ) ions and rhodamie C (RHC) ligand were interpretative using elemental analysis (C, H and N), molar conductivity, infrared, electronic, fluorescence and 1H-NMR spectra to achieve the speculated suitable formula. The low molar conductance values of the synthesized RHC complexes concluded the non-electrolytic behavior. The infrared spectra recorded the absence of stretching vibration ν(OH) of the -COOH and presence of two new vibration bands at 1 597～1 601 and 1 383～1 399 cm-1 which were assigned to ν_as(COO-) and ν_s(COO-). The difference between them revealed that the carboxylate group acts as a bidentate ligand. 1HNMR spectra of Europium and lanthanum(Ⅲ) complexes were supported the FTIR results based on the absent of proton of the carboxylic group. Therefore, the microanalytical and spectroscopic results deduced that RHC acts as a monobasic bidentate ligand, and coordinated to the central metal(Ⅲ) ions via the two oxygen atoms of deprotonated carboxylic group. Fluorescence studies were performed on the metal complexes of Ce3+, Tb3+, Th4+, Gd3+ and La3+, that referred a quenching in the fluorescene intensity of rhodamine C in the aqueous state after complexation. The antimicrobial assessment against some kind of bacteria and fungi were also checked and recorded enhancement in case of their complexes.     

Magneto-volume effect in FenTi13-n clusters during thermal expansion

Ab initio molecular dynamics calculations have been carried out to search for the ground state structure of Fe_nTi_13-nclusters and measure the thermal expansion of Fe_nTi_13-n.The volume of Fe_nTi_13-n clusters during thermal expansion is jointly determined by anharmonic interaction and magneto-volume effect.It has been found that Fe₆Ti₇,Fe₉Ti₄,Fe₁₁Ti₂,and Fe₁₃     

Infrared diode laser spectroscopy of O2–N2O van der Waals complex in the ν1 symmetric stretch region of N2O

The rovibrational spectrum of O₂–N₂O van der Waals complex is measured in the v₁ symmetric stretch region of N₂O monomer using a tunable diode laser spectrometer. The complex is generated by a slit-pulsed supersonic expansion with gas mixtures of O₂, N₂O, and He. Both a- and b-type transitions are observed. The effective Hamiltonian for an open-shell complex consisting of a diatomic molecule in a ³Σ electronic state and a closed-shell partner is used to analyze the observed spectrum. Molecular constants in the vibrationally excited state are determined accurately. The band-origin of the spectrum is determined to be 1284.7504(25) cm^-1, red-shifted from that of the N₂O monomer by ～ 0.1529 cm^-1.