UV Vis Absorption Bands Research Articles

Coupled H and Nb, Cr, and V trace element behavior in synthetic rutile at 600 C, 400 MPa and possible geological application

We performed hydration experiments of pure and Nb-, Cr-, and V-doped synthetic dry (H 2 O < 3 ppm) single rutile crystals. They were equilibrated with pure H 2 O in hydrothermal experiments at constant conditions of 600 °C, 400 MPa, and fO2 near the Ni-NiO buffer, run time between ~25 min and 14 days. Slabs cut parallel to (110) of the reacted single crystals (1 to 2 mm3) were analyzed for H + by FTIR. Hydration occurs almost spontaneously and the H 2 O-equivalent is uniformly distributed in the samples, but depends extremely on trace element contents. In pure rutile, the average H 2 O-content is 314 ± 50 ppm, the saturation level at these conditions. Rutile doped with 500 ppm Nb has a lower average H 2 O content of ~235 ppm, rutile with 2000 ppm Cr has ~900 ppm H 2 O, and rutile with 2000 ppm V does not incorporate H 2 O. During stepwise heating at atmospheric pressure of a reacted Nbdoped rutile, H + is quickly released between 450 and 550 °C. UV-VIS spectra of unreacted colorless and reacted deep blue pure rutile show the rutile-characteristic sharp absorption edge in the UV spectra. The reacted rutile has a broad absorption band at 6500 cm -1 wavenumber attributed to intervalence charge transfer transition Ti 3+ +Ti 4+ → Ti 4+ +Ti 3+ . The reduction of Ti 4+ to Ti 3+ is charge balanced by the incorporation of H + . The Nb-doped rutile changed its color from light greenish-blue (untreated) to deep blue. In the untreated Nb rutile, the UV-VIS absorption band at 6500 cm -1 indicates that Nb 5+ is charge balanced by Ti 3+ . In the reacted Nb-rutile the absorption band is more intense, but compared with the pure rutile, H+ incorporation is lower by the equivalent of Ti 3+ reduced in the untreated rutile. Reacted Cr-rutile almost retains its brownish-orange color, but the spectrum shows a prominent Ti 3+ / Ti 4+ IVCT band at ~6400 cm -1 with moderate intensity considering the high-H 2 O contents of ~900 ppm. The high-H + contents are best explained by the reduction of Cr 4+ to Cr 2+ . The UV-VIS spectra of the dark-blue to opaque V-doped rutile show a very strong absorption toward low energies, which is likely caused by reduction of Ti 4+ to Ti 3+ for charge balance of V 5+ . This forms a deep narrow window of transmittance in the range 25 000-20 000 cm -1 , which causes the dark-blue color. To explore the possible use of H-in-rutile as a geohygrometer, geothermobarometer, and oxybarometer, we measured the H + content in a natural rutile crystal from a retrograded eclogite with a zoned trace element (Fe, Nb, and Zr) content. The crystal reveals a slight correlation between the variable H 2 O (~200 to 900 ppm) and its trace element concentrations. The observations indicate that the preservation of H + contents in this natural rutile is a complicated interplay of diffusive reequlibration of fast H + , slower Fe and very slow other trace elements. An interpretation of the H 2 O contents of the natural crystal in terms of f O2 or a H2O is not possible.

Electro-optical and Electrochemical Properties of Poly(N-Benzoyl-2-ethynylpyridinium tetraphenylborate)

A new conjugated ionic polyacetylene with bulky tetraphenylborate as counter ion was prepared by the ion-exchange reaction of poly(N-benzoyl-2-ethynylpyridium chloride) using sodium tetraphenylborate. Poly(N-benzoyl-2-ethynylpyridium chloride) was prepared in high yield by the activated polymerization of 2-ethynylpyridine with benzoyl chloride without any additional initiator or catalyst. Such instrumental methods as NMR, IR, and UV-visible spectroscopies revealed that the present polymer has a conjugated polymer backbone system having N-benzoylpyridinium tetraphenylborate as substituents. This polymer showed characteristic wide UV-visible absorption band and green PL maximum value at 620 nm, which is corresponding photon energy of 2.00 eV. The oxidation of polymer was slightly started at 0.05 V, where the vinylene unit of the conjugated polymer backbone could be oxidized in the scan and the redox process was irreversible. The kinetics of the redox process of polymer was controlled by the diffusion process.

Spectroscopic analysis of the role of extractives on heat-induced discoloration of black locust (Robinia pseudoacacia)

To investigate the role of extractives on heat-induced discoloration of wood, samples of black locust (Robinia pseudoacacia) wood flour were extracted with various solvents prior to heat-treatment. Analysis of their color parameters and chromophoric structures showed that the chroma value of the unextracted sample decreased while that of the extracted sample increased after heat-treatment. Both samples showed broad diffuse reflectance UV-Vis (DRUV) absorption bands with maxima around 360–380 nm after heat-treatment due to the formation of conjugated double bonds, carbonyl functionalities, and quinoid structures. Compared with the unextracted sample, the dominant chromaticity of the extracted samples hypochromatically shifted and the peak became narrower. This result showed that extractives contribute mostly to the reduction in the light reflection on heat-treated wood. In addition to extractives, lignin and hemicellulose also contributed to the formation of color substances upon heat-treatment. The increase in C3/C2 ratio in X-ray photoelectron spectroscopy (XPS) spectra signified the oxidation reactions in the heating process. The increase in O1/O2 for extracted sample after heat-treatment and changes in DRUV and Fourier transform infrared spectroscopy (FTIR) spectra support the hypothesis that discoloration can also arise from the degradation of hemicellulose and the condensation reactions of lignin.

A Novel Efficient Red Emitting Iridium Complex for Polymer Light Emitting Diodes

Photo-physical properties of iridium complexes bis(1-(2′,4′-difluorobiphenyl -4-yl)isoquinoline)iridium(III)(5-(4-(bis(4-methoxyphenyl)amino)phenyl)picolinic acid) used as phosphorescent dopant in polymer light-emitting devices with a blend ofpoly(9,9-dioctylfluorene) and 2-tert-butyl-phenyl-5-biphenyl-1,3,4-oxadiazole as a host matrix are investigated. The iridium complex exhibits distinct UV-vis absorption bands around 300–450 nm and intense red photoluminescent emissions peaked at around 618 nm in dichloromethane. The devices display a maximum external quantum efficiency of 4.8% and luminous efficiency of 3.1 cd·A−1 at current density of 3.2 mA·cm−2 with a dominant red emission peak around 620 nm and a shoulder around 660 nm. At 100 mA·cm−2, the devices still display a maximum external quantum efficiency as high as 3.9%.

Polythiophene derivatives functionalized with maleimide moiety as pendant for bulk heterojunction photovoltaic cells

A series of polythiophene derivatives comprising maleimide moieties as repeating units in backbones (MPTM10) or as pendants (SPTM41 and SPTM21) were synthesized for use as photoenergy conversion materials in polymer solar cells (PSCs). The PSCs were fabricated from the blends of these maleimide-incorporated polythiophene derivatives and [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM). A red shift of the maximum absorption wavelength was observed for the triphenylamine-maleimide functionalized side-chain type polythiophene derivatives SPTM41 and SPTM21 as compared with the maleimide-incorporated main-chain type MPTM10. Moreover, full-widths at half-maximum of UV–vis absorption bands of SPTM41 and SPTM21 were much larger than that of MPTM10. Therefore, the photovoltaic performances of PSCs based on the SPTM21/PCBM and SPTM41/PCBM blends were superior to those based on the MPTM10/PCBM blends. Among various fabricated materials, the greatest short-circuit current density (3.84 mAcm−2) and photoenergy conversion efficiency (0.37 %) were obtained for the SPTM21/PCBM blend-based PSC.

Synthesis and properties of block polypseudorotaxanes by threading cucurbit[6]uril

A novel water-soluble block polypseudorotaxane (4) was synthesized in water from cucurbit[n]uril (n = 6), designated as CB[6], and a block copolymer of methoxy poly(ethylene glycol)-b-poly-[N 1-(4-vinylbenzyl)-pentane-1,5-diamine dihydrochloride]-b-methoxy poly(ethylene glycol) (P3). Driven by the hydrophobic/hydrophobic interaction and the association between the diamine and glycoluril units, CB[6] beads are localized on the pentamethylene units in the side chains of P3 as found by NMR studies. The degree of threading, i.e., the average number of CB[6] beads per repeat recognition unit of P3, can be controlled from 0.25 to 1.0 by varying the amount of CB[6] added. This molecular feature leads to interesting aggregation behavior of the polypseudorotaxanes in aqueous solutions, as revealed by dynamic light scattering measurements, transmission electron microscopy observations, ultraviolet/visible spectroscopy (UV–vis) and fluorescence spectrometry. The average hydrodynamic radius (R h), the intensity of UV–vis absorption band and the fluorescence intensity (I f) of the block polypseudorotaxanes in solution increase with the increasing of threaded CB[6]. With the solution temperature increasing, the size of the aggregates in water increased and the fluorescence intensity (I f) of the solution decreased, which shows the polypseudorotaxanes can sensitively respond to temperature changes. This opens the door for the application of the block polypseudorotaxanes in various fields such as drug delivery and controlled release.

Synthesis, structure, photo-responsive properties of 4-(2-fluorobenzylideneamino)antipyrine: A combined experimental and theoretical study

In this work, 4-(2-fluorobenzylideneamino)antipyrine (FBIAAP) was synthesized and characterized by elemental analysis, XRD, FT-IR, FT-Raman and UV–Vis techniques as well as density functional calculations. The studied molecule adopts a trans configuration about the imine CN bond, and adjacent molecules are linked through two kinds of weak hydrogen bonds to form supramolecular layered structures along the ab plane. Vibrational spectral analyses show that the benzene moiety directly attached to the central pyrazoline shows good vibrational isolation from the other moiety of pyrazole-imino-benzene presenting good vibrational resonances. UV–vis absorption bands mainly belong to n→π∗ and π→π∗ according to the electron transfer orbital assignments for the electron absorption spectrum of FBIAAP. The first-order hyperpolarizability of FBIAAP is 44.9 times that of urea theoretically. In addition, the thermodynamic properties were also obtained theoretically from the harmonic frequencies of the optimized structure.

Synthesis of Highly Ordered Silver Nanowire Arrays with SERS Activity

The highly ordered silver nanowire arrays were fabricated successfully by an easily produced and handled approach with the assistance of nanoporous anodized aluminum oxide(AAO) template. The silver nanowires with uniform diameters are highly ordered and parallel to each other. A broad UV-visible absorption band with a center at 401nm of silver nanowire arrays were detected. Optimized surface enhanced Raman scattering(SERS) signals of crystal violet molecules(CV) were recorded. It was found that the substrate exhibits strong enhancement properties due to the surface plasma resonance(SPR) of highly ordered silver nanowire arrays. The enhancement factor was calculated as 3.5×106. In addition, the results offered a simple technique in preparing highly ordered nanowire arrays which can be used as negative-refractive-index material as well as excellent SERS substrate.

Preparation and characterization of silicate nanofilms doped with europium β-diketonate complexes

Films consisting of Eu3+ β-diketonate complexes were deposited onto glassy substrates by means of the spin- and dip-coating techniques, using different ion/ligand ratios. Absorption spectroscopy in the infrared region revealed the typical stretching bands of the SiOSi and SiOH bonds of the inorganic matrix as well as bands relative to the CO and CH symmetric vibration of β-diketone (dibenzoylmethane). The films displayed UV-visible absorption band at 350nm, attributed to the organic ligand. Luminescence properties were studied by photoluminescence spectroscopy. Upon ligand excitation, the emission spectra exhibited the characteristic bands of the Eu3+ ion corresponding to the transition from the excited state 5D0 to the ground state 7FJ. Scanning electron microscopy confirmed the formation of a film with average thickness ranging from 80 to 100nm. The sol–gel process and the deposition techniques resulted in the effective formation of nanofilms, which opens up perspectives for their application in photonics.

Synthesis, Thermal and Spectroscopic Characterization of Caq2 (Calcium 8-Hydroxyquinoline) Organic Phosphor

Bluish-green photoluminescence from calcium 8-hydroxyquinolate (Caq(2)) powder, synthesized by a co-precipitation route, and a blended Caq(2):PMMA thin film is reported. The film was obtained by mixing the Caq(2) powder with PMMA (Polymethylmethacrylate) in a chloroform solution. X-ray diffraction analyses confirm the formation of the Caq(2) powder and thin film. Further structural elucidation was carried out using Fourier transform infrared spectroscopy (FTIR) in which the stretching frequencies of the Caq(2) bonds were determined. Bluish-green photoluminescence with a maximum at 480 nm was observed from the powder and the emission was red-shift by 10 nm in the case of the thin film. The UV-vis absorption bands were split and shifted due to different orientations of the Caq(2) molecules in both the powder and thin film. It was confirmed by thermogravimetric (TGA) and differential thermal analysis (DTA) that the Caq(2) powder was stable up to ≈ 380 °C. Atomic force microscopy images showed the continuous distribution of the Caq(2) atoms in the PMMA thin film. X-ray photoelectron spectroscopy data was used to estimate the binding energies of the chemical bonding in the Caq(2) powder complex. The optical properties of the Caq(2) powder and thin film were evaluated for possible applicable in organic light emitting devices.

Bipolar-transporting dinuclear europium(III) complexes involving carbazole and oxadiazole units: Synthesis, photophysical and electroluminescent properties

Abstract A class of bipolar-transporting dinuclear europium (III) complexes involving a carbazole and a oxadizaole fragments was synthesized and characterized by elemental analysis, infrared spectro-scopy and thermal analyses. Compared to the mononuclear europium (III) tris(dibenzoylmethane) (1,10-phenanthroline), these dinuclear europium (III) complexes presented better thermal stability, and similar UV-vis absorption and photoluminescence spectra in dichloromethane. Two intense UV-vis absorption bands at around 282 nm and 352 nm, and a characteris-tical red emission peak at 614 nm from the 5 D 0 → 7 F 2 transition of the central Eu 3+ ions were observed under photo-excitation, respectively. Using the Eu 2 (DBM) 6 (FPhOXD6CzPhen 2 ) as emitters and a blend of poly (vinylcarbazole) and 2-(4-biphenyl)-5-(4- tert -butylphenyl)-1,3,4-oxadiazole as a host matrix, the single emitting-layer polymer light-emitting devices exhibited saturated red electrolumine- scent emission from Eu 3+ ion at dopant concentrations from 1 wt % to 8 wt %.

Turn-on colorimetric sensing of fluoride ions by a cationic triarylborane bearing benzothiazolium

A cationic triarylborane Lewis acid bearing benzothiazolium moiety, 2-(4′-dimesitylborylphenyl)-3-methylbenzo[d]thiazol-3-ium ([2]+) was prepared from a neutral borane (2a) and their crystal structures were determined from X-ray diffraction studies. While 2a shows a blue-shift with a small decrease in the UV–vis absorption band upon fluoride binding to the boron atom, [2]+ undergoes a red-shift of the absorption band which tails over visible region, giving rise to the color change of the solution from colorless to yellow. The fluoride binding constant in THF/H2O (9/1, v/v) is calculated to be 1.3 × 104 M−1 that is much greater than that of a neutral borane 2a (K = 4.2 × 102 M−1). DFT calculation results suggest that the absorption process in the fluoroborate (2F) is involved with π(Mes)→π*(phenylbenzothiazolium) intramolecular charge transfer and the greater elevation of the π(Mes) donor level is responsible for the turn-on colorimetric response of [2]+.

Vibrational spectroscopic study of the minerals cavansite and pentagonite Ca(V4+O)Si4O10·4H2O

The bright blue minerals cavansite and pentagonite, a calcium vanadium silicate Ca(V4+O)Si4O10·4H2O, have been studied by UV–Visible, Raman and infrared spectroscopy. Cavansite shows an open porous structure with very small micron sized holes. Strong UV–Visible absorption bands are observed at around 403, 614 and 789nm for cavansite and pentagonite.The Raman spectrum of cavansite is dominated by an intense band at 981cm−1 and pentagonite by a band at 971cm−1 attributed to the stretching vibrations of (SiO3)n units. Cavansite is characterised by two intense bands at 574 and 672cm−1 whereas pentagonite by a single band at 651cm−1. The Raman spectrum of cavansite in the hydroxyl stretching region shows bands at 3504, 3546, 3577, 3604 and 3654cm−1 whereas pentagonite is a single band at 3532cm−1. These bands are attributed to water coordinated to calcium and vanadium. XPS studies show that bond energy of oxygen in oxides is 530eV, and in hydroxides ∼531.5eV and for water ∼533.5eV. XPS studies show a strong peak at 531.5eV for cavansite, indicating some OH units in the structure of cavansite.

Transparent Gold as a Platform for Adsorbed Protein Spectroelectrochemistry: Investigation of Cytochrome c and Azurin

The majority of protein spectroelectrochemical methods utilize a diffusing, chemical mediator to exchange electrons between the electrode and the protein. In such methods, electrochemical potential control is limited by mediator choice and its ability to interact with the protein of interest. We report an approach for unmediated, protein spectroelectrochemistry that overcomes this limitation by adsorbing protein directly to thiol self-assembled monolayer (SAM) modified, thin (10 nm), semitransparent gold. The viability of the method is demonstrated with two diverse and important redox proteins: cytochrome c and azurin. Fast, reversible electrochemical signals comparable to those previously reported for these proteins on ordinary disk gold electrodes were observed. Although the quantity of protein in a submonolayer adsorbed at an electrode is expected to be insufficient for detection of UV-vis absorption bands based on bulk extinction coefficients, excellent spectra were detected for each of the proteins in the adsorbed state. Furthermore, AFM imaging confirmed that only a single layer of protein was adsorbed to the electrode. We hypothesize that interaction of the relatively broad gold surface plasmon with the proteins' electronic transitions results in surface signal enhancement of the molecular transitions of between 8 and 112 times, allowing detection of the proteins at much lower than expected concentrations. Since many other proteins are known to interact with gold SAMs and the technical requirements for implementation of these experiments are simple, this approach is expected to be very generally applicable to exploring mechanisms of redox proteins and enzymes as well as development of sensors and other redox protein based applications.

Surface properties of Ta2O5 layers prepared on SBA-15

Ta2O5 layer was prepared onto SBA-15 (Ta2O5/SBA-5) with Ta ethoxide precursor. The surface properties of Ta2O5/SBA-5 was the same as those of mesoporous Ta2O5, possessing electron accepting sites and hydrophobicity, but the structural stability upon thermal treatment was improved due to the presence of SBA-5. The drastic blue shift in UV–vis absorption band was observed when the phase of Ta2O5 became thinner. Accordingly, band gaps of Ta2O5 samples increased from 4.0 (nonporous Ta2O5) to 4.3eV (mesoporous Ta2O5, 2.3nm wall thickness), and further increased to 4.9eV for thin-layered Ta2O5/SBA-5 (0.5nm Ta2O5 layer). Thus, stable activity for photocatalytic water decomposition was not observed over thin-layered Ta2O5/SBA-5.

Synthesis and Photoelectrical Properties of Room-Temperature Phosphorescent (ppy)<sub>2</sub>Ir(pybi) Complex

A blue-green emitter of iridium(III) complex (ppy) 2 Ir(pybi), has been synthesized (ppy= 2-phenyridine and pybi=2-(2-pyridyl)benzimdazole) and its structure was characterized by Fourier transform infrared (FT-IR) spectroscopy, proton nuclear magnetic resonance ( 1 H NMR), mass spectroscopy (MS), and elemental analysis. Its photophysical properties and energy-level structure were studied by UV-Vis absorption, excitation and emission spectroscopy, and cyclic voltammetry combining time- dependent density functional theory (TD-DFT). The electrophosphorescent performance of (ppy) 2 Ir(pybi) was characterized by using 4,4 -bis(9-carbazolyl)-1,1 -biphenyl (CBP) as host. The results indicated that the UV-Vis absorption bands were located at 250, 295, 346, and 442 nm, which were in good agreementwith the TD-DFT simulation results. The blue-green phosphorescent emission was observed with peaks at 495, 518 nm in CH 2 Cl 2 solution at room temperature. The highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels and optical gap were -6.11, -3.43, and 2.68 eV, respectively. Theoretical calculation revealed that the HOMO for (ppy) 2 Ir(pybi) was mainly distributed on the ppy ligand and the iridium ion, whereas the LUMO was centered mainly on the pybi ligand. The device based on the system of (ppy) 2 Ir(pybi) doped into CBP has an electroluminescence (EL) spectrum with a peak wavelength of 508 nm, a maximum luminance of 8451 cd · m -2 , and a maximum current efficiency of 17.6 cd · A -1 . These investigations will provide an important experimental basis for the application of (ppy) 2 Ir(pybi) in the organic electroluminescent field.

Polymer-assisted fabrication of crystalline rectangular microtubes of triphenylimidazole derivatives

In this study, a self-assembly technique assisted with thermoresponsive diblock copolymer poly(N,N-dimethylacrylamide)-b-poly(N-isopropylacrylamide) (PDMA-b-PNIPAM) is developed to fabricate crystalline microtubes of 2-(4′-((4′-vinylbenzyl)oxyl)phenyl)-4,5-diphenylimidazole (VPD). The as-prepared VPD microtubes are identified to have a hollow tubular structure with a rectangular cross section. All the obtained microtubes under optimal conditions have a uniform size of 220 nm in diameter, 20 nm in wall thickness, and 4.5 μm in length. Additionally, the length of the VPD microtubes can be readily controlled by adjusting the concentration of VPD. Furthermore, the VPD microtubes exhibit interesting size-dependent optical properties, of which the UV-vis absorption band shows an obvious red shift compared to that of the monomer. These results should be significant in triphenylimidazole derivative crystallization and their potential applications in optoelectronic devices.

Triphenylamine-based organic dyes containing a 1,2,3-triazole bridge for dye-sensitized solar cells via a ‘Click’ reaction

Three new organic dyes with one, two and three branched D–π–A structures derived from an electron donating triphenylamine core and connected by 1,2,3-triazole group to an electron deficient cyanoacrylate system have been conveniently synthesized via a ‘Click’ reaction. It was found that all three dyes show UV–vis absorptions in the 300–500 nm range with high molar extinction coefficients. A red-shift of UV–vis absorption band was observed in the solid thin film compared with the dioxane solution. Dye-sensitized solar cell devices based on the dyes were fabricated and tested. The one branched triphenylamine-based dye exhibits the highest energy conversion efficiency. Increase of the branched D–π–A structure around the triphenylamine core results in the decrease of energy conversion efficiency of the dyes, which can be attributed to less attachment of the dyes onto TiO2 photoanode with the enlarged molecular size of the corresponding multibranched structure.

Optical and Structural Properties of MEH-PPV: ZnO Nanocomposites

Thin films of conducting unsaturated polymer of red color poly [2-methoxy-5(2’-ethyl hexyloxy)-phenylene vinylene] (MEH-PPV) containing different weight percent of ZnO nanoparticles were deposited by spin coating techniques. The MEH-PPV: ZnO solutions were spin coated onto 2 × 2 cm glass substrates. The spun MEH-PPV: ZnO thin films were used for investigating the optical properties by using Ultraviolet-Visible Spectrometer (UV-Vis). The structural properties of the thin films were investigated by Scanning Electron Microscopy (SEM). For MEH-PPV: ZnO nanocomposites, the UV-Vis absorption bands increases and showing slight blue shift compared to the pure MEH-PPV. The optical bandgap of MEH-PPV: ZnO nanocomposites slightly decrease when the amount of ZnO nanoparticles increase. ZnO nanoparticles apparently no effect on conjugation segments of MEH-PPV. From the SEM images of MEH-PPV: ZnO nanocomposites, it can be seen that ZnO nanoparticles form agglomerated regions.

Ultrathin ZnS Single Crystal Nanowires: Controlled Synthesis and Room-Temperature Ferromagnetism Properties

Highly uniform single crystal ultrathin ZnS nanowires (NWs) with 2 nm diameter and up to 10 μm length were fabricated using a catalyst-free colloidal chemistry strategy. The nanowires crystallized in hexagonal phase structure with preferential growth along the direction of the (001) basal plane. The strong polarity of the (001) plane composed of Zn cations or S anions drives the oriented attachment of ZnS nanocrystals (NCs) along this direction via electrostatic (or dipole) interaction. The ultrathin ZnS nanowires show intrinsic ferromagnetism at room temperature and other unusual properties related to its unique nature, such as large anisotropic lattice expansion, large blue-shift of UV-vis absorption band of the excition, and photoluminescence spectrum of the exciton band edge. First-principles DFT computation results show that Zn vacancies can induce intrinsic ferromagnetism in these undoped ZnS NWs. The main source of the magnetic moment arises from the unpaired 3p electrons at S sites surrounding the Zn vacancies carrying the magnetic moment ranging from 0.26 to 0.66 μ(B). Calculated results indicate that the magnetic moment of the ultrathin ZnS NWs can be increased by increasing the Zn vacancy concentration without significant energy cost. The calculated magnetization value (1.96 or 0.40 emu/g for Zn vacancies on the surface of NWs or inside, respectively) by Zn(53)S(54) supercell model is larger than our experimental value (0.12 emu/g at 1.8 K and 0.05 emu/g at 300 K), but the ferromagnetic result is qualitatively in agreement.