A Photoelectron Spectroscopic Study Of The Interaction Of Oxygen, Nitrogen And Transition-Metals With C-60 Films

Evidence is presented for the strong interaction of oxygen and nitrogen with solid films of buckminsterfullerene based on core-level spectroscopic studies. Cr, Ni and Cu deposited on C60 films interact strongly giving rise to large changes in the C(Is) and C(2p) binding energies as well as the (2p) binding energies of the transition metals.

Effect of substrate temperature on the properties of ZrO2 films prepared by d.c. reactive magnetron sputtering

Studies of ZrO2 films prepared by d.c. reactive magnetron sputtering are described. The effects of substrate temperature on the packing density, refractive index, extinction coefficient and crystallinity phase have been investigated in the temperature range 25–450 °C. The refractive index varied from 1.84 to 1.95 and extinction coefficient from 2 × 10−3 to 9.6 × 10−3. This was explained on the basis of an increase in packing density from 0.686 to 0.813. The change in packing density has been attributed to a decrease in the oxygen condensation at higher temperatures. Annealing results in a decrease in refractive index and increase in extinction coefficient. The films deposited at 150 °C showed a monoclinic phase which transforms to a tetragonal phase at higher substrate temperatures.

Molecular dynamics simulations on parallel and antiparallel C.G*G triplexes

Molecular dynamics (MD) studies have been carried out on the Hoogsteen hydrogen bonded parallel and the reverse Hoogsteen hydrogen banded antiparallel C.G*G triplexes. Earlier, the molecular mechanics studies had shown that the parallel structure was energetically more favourable than the antiparallel structure. To characterize the structural stability of the two triplexes and to investigate whether the antiparallel structure can transit to an energetically more favourable structure, due to the local fluctuations in the structure during the MD simulation, the two structures were subjected to 200ps of constant temperature vacuum MD simulations at 300K. Initially no constraints were applied to the structures and it was observed that for the antiparallel tripler, the structure showed a large root mean square deviation from the starting structure within the first 12ps and the N4-H41-O6 hydrogen bond in the WC duplex got distorted due to a high propeller twist and a moderate increase in the opening angle in the basepairs. Starting from an initial value of 30 degrees, helical twist of the average structure from this simulation had a value of 36 degrees, while the parallel structure stabilized at a twist of 33 degrees. In spite of the hydrogen bond distortions in the antiparallel tripler, it was energetically comparable to the parallel tripler. To examine the structural characteristics of an undistorted structure, another MD simulation was performed on the antiparallel tripler by constraining all the hydrogen bonds. This structure stabilized at an average twist of 33 degrees. In the course of the dynamics though the energy of the molecule - compared to the initial structure - improved, it did not become comparable to the parallel structure. Energy minimization studies performed in the presence of explicit water and counterions also showed the two structures to be equally favourable energetically Together these results indicate that the parallel C.G*G tripler with Hoogsteen hydrogen bonds also represents a stereochemically and energetically favourable structure for this class of triplexes.

Double helix conformation, groove dimensions and ligand binding potential of a G/C stretch in B-DNA

The self-complementary DNA fragment CCGGCGCCGG crystallizes in the rhombohedral space group R3 with unit cell parameters a = 54.07 angstrom and c = 44.59 angstrom. The structure has been determined by X-ray diffraction methods at 2.2 angstrom resolution and refined to an R value of 16.7%. In the crystal, the decamer forms B-DNA double helices with characteristic groove dimensions: compared with B-DNA of random sequence, the minor groove is wide and deep and the major groove is rather shallow. Local base pair geometries and stacking patterns are within the range commonly observed in B-DNA crystal structures. The duplex bears no resemblance to A-form DNA as might have been expected for a sequence with only GC base pairs. The shallow major groove permits an unusual crystal packing pattern with several direct intermolecular hydrogen bonds between phosphate oxygens and cytosine amino groups. In addition, decameric duplexes form quasi-infinite double helices in the crystal by end-to-end stacking. The groove geometries and accessibilities of this molecule as observed in the crystal may be important for the mode of binding of both proteins and drug molecules to G/C stretches in DNA.

Activation barriers for d.c. conductivity in ionic glasses: Classical calculations using the small-cluster approximation

A small-cluster approximation has been used to calculate the activation barriers for the d.c. conductivity in ionic glasses. The main emphasis of this approach is on the importance of the hitherto ignored polarization energy contribution to the total activation energy. For the first time it has been demonstrated that the d.c. conductivity activation energy can be calculated by considering ionic migration to a neighbouring vacancy in a smali cluster of ions consisting of face-sharing anion polyhedra. The activation energies from the model calculations have been compared with the experimental values in the case of highly modified lithium thioborate glasses.

Effect of Substrate and Annealing Temperatures on Mechanical Properties of Ti-rich NiTi Films

The effect of substrate and annealing temperatures on mechanical properties of Ti-rich NiTi films deposited on Si (100) substrates by DC magnetron sputtering was studied by nanoindentation. NiTi films were deposited at two substrate temperatures viz. 300 and 400 degrees C. NiTi films deposited at 300 degrees C were annealed for 4 h at four different temperatures, i.e. 300, 400, 500 and 600 degrees C whereas films deposited at 400 degrees C were annealed for 4 h at three different temperatures, i.e. 400, 500 and 600 degrees C. The elastic modulus and hardness of the films were found to be the same in the as-deposited as well as annealed conditions for both substrate temperatures. For a given substrate temperature, the hardness and elastic modulus were found to remain unchanged as long as the films were amorphous. However, both elastic modulus and hardness showed an increase with increasing annealing temperature as the films become crystalline. The results were explained on the basis of the change in microstructure of the film with change in annealing temperature.

A structure-preserving energy function for stability analysis of AC/DC systems

Direct stability analysis ofAC/DC power systems using a structure-preserving energy function (SPEF) is proposed in this paper. The system model considered retains the load buses thereby enabling the representation of nonlinear voltage dependent loads. TheHVDC system is represented with the same degree of detail as is normally done in transient stability simulation. The converter controllers can be represented by simplified or detailed models. Two or multi-terminalDC systems can be considered. The stability analysis is illustrated with a 3-machine system example and encouraging results have been obtained.

Effect of High Pressure on the Electrical Conductivity of TlInX2 (X = Se, Te) Layered Semiconductors

The dc electrical conductivity of TlInX2 (X = Se, Te) single crystals, parallel and perpendicular to the (001) c-axis is studied under high quasi-hydrostatic pressure up to 7.0 GPa, at room temperature. Conductivity measurements parallel to the c-axis are carried out at high pressures and down to liquid nitrogen temperatures. These materials show continuous metallization under pressure. Both compounds have almost the same pressure coefficient of the electrical activation energy parallel to the c-axis, d(ΔE∥)/dP = −2.9 × 10−10 eV/Pa, which results from the narrowing of the band gap under pressure. The results are discussed in the light of the band structure of these compounds.

Epitaxial metallic LaNiO3 thin films grown by pulsed laser deposition

Epitaxial LaNiO3(LNO) thin films on LaAlO3(LAO), SrTiO3(STO), and YSZ are grown by pulsed laser deposition method at 350 mTorr oxygen partial pressure and 700 °C substrate temperature. As‐deposited LNO films are metallic down to 10 K. c‐axis oriented YBa2Cu3O7 (YBCO) films were grown on LNO/LAO as well as LNO/STO surfaces without affecting superconducting transition temperature of YBCO. Textured LNO thin films were grown on c‐axis oriented YBCO/STO and YBCO/YSZ . Transport measurements of these bilayer films showed that LNO is a good metallic contact material for YBCO.

Evidence for O-H.cntdot..cntdot..cntdot.C and N-H.cntdot..cntdot..cntdot.C hydrogen bonding in crystalline alkynes, alkenes, and aromatics

Attempts have been made to understand the nature and significance of hydrogen bonds of the type X-H-C (X = 0, N) . These unusual interactions have been discussed recently. Crystallographic studies on 17a-ethynylandrosta- 2,4-dieno[2,3-d]dihydroxazol1-7 8-01 (donazole) provide direct evidence of such an 0-H.0-C interaction. Ab initio computations, IR spectroscopy, and database studies show that these hydrogen bonds, while uncommon, are energetically and structurally significant.

Sika- ja siipikarjatalouden rakennemuutoskorvaus C-tukialueella

Sika- ja siipikarjatilojen määrä Suomessa on vähentynyt koko EU-jäsenyyden ajan tuotannon keskittyessä yhä suurempiin yksiköihin. Tuotantomäärät ovat kasvaneet, mutta viljelijöiden tulotaso on alentunut, joten maatalouden ulkopuoliset ammatit houkuttelevat luopumaan eläinten pidosta tai maataloudesta kokonaan. Sika- ja siipikarjatalouden rakennemuutoksen taloudellisena kannustimena otettiin vuonna 2009 käyttöön sika- ja siipikarjatalouden rakennemuutoskorvaus, jota maksetaan kompensaationa sika- ja siipikarjataloudesta luopuville viljelijöille. Tämän työn tarkastelukohteena on rakennemuutoskorvaus C-tukialueella, jossa yksinään on lähes yhtä paljon sika- ja siipikarjatiloja kuin A- ja B-alueilla yhteensä. Tutkimuksen tavoitteena on selvittää, millaiset sika- ja siipikarjatilat sekä koko C-alueella että C-alueen eri osissa ovat hakeneet rakennemuutoskorvausta ja miten tilat ovat alueellisesti sijoittuneet. Maatalouden rakennepolitiikalla pyritään vaikuttamaan maatalouden yhteiskunnalliseen rakenteeseen. Rakennepoliittisilla toimilla pyritään vähentämään viljelijöiden ja tilojen määrää, jolloin maataloustulo jakaantuu pienemmälle viljelijämäärälle taaten heille suuremmat tulot. Maatalouden rakennemuutosta tapahtuu, kun maatalouden rakenteessa tapahtuu tietyllä aikavälillä muutos. Rakennemuutoksessa ja -kehityksessä on alueellisia eroja. Aluetaloustiede pyrkii selittämään, mistä alueelliset erot johtuvat ja miksi alueet erilaistuvat. Suomessa eri maakunnilla on eroja ja omia alueellisia ominaispiirteitään, joilla on suuri merkitys alueen työllisyyteen ja väestön sijoittumiseen alueella. Eri maakunnissa työllisyystilanne on vaihteleva, mutta joka maakunnassa on kuitenkin työvoimapulaa useissa sellaisissa ammateissa, joihin eläinten tai tilan pidon lopettavien viljelijöiden olisi mahdollista työllistyä. Sika- ja siipikarjatalouden rakennemuutoskorvaus on kansallinen kotieläintuki, jota maksetaan tilakohtaisen viitemäärän perusteella tiloille, jotka ovat juuri lopettaneet sika- ja siipikarjatuotantonsa tai aikovat sen lopettaa. Korvausta on voitu maksaa tukiehdot täyttävälle tuenhakijalle joko vuosina 2009–2010 tai vuosina 2010–2011 ja sen maksimimäärä on tilaa kohden enintään 20000 euroa vuodessa. Kahden korvausvuoden jälkeen tilan viitemäärä lakkautetaan ja sen jälkeen tilalle ei enää makseta sika- ja siipikarjatalouden tukia. Tilan on kuitenkin edelleen mahdollista jatkaa sika- ja siipikarjatuotantoaan markkinaehtoisena. Tutkimuksen aineisto on 389 tilan tiedot sisältävä Tiken raportti tukityypin 1612 (sika- ja siipikarjatalouden rakennemuutoskorvaus, pohjoinen) tukihakutiedoista vuodelta 2010. Tutkimusote oli kvantitatiivinen ja koska havaintoaineisto kattaa kaikki C-alueen korvauksenhakijat, tehtiin tutkimus kokonaistutkimuksena. Tutkimustulosten mukaan 63 % korvausta hakeneista tiloista sijoittuu C1-alueelle ja 54 % Etelä-Pohjanmaalle ja Pohjanmaalle. Kuntatasolla eniten rakennemuutoskorvaustiloja oli Närpiössä. C-alueella tuenhakijat olivat iältään 20–71-vuotiaita. Hakijoista 62 % harjoitti päätuotantosuuntanaan viljanviljelyä ja peltoalaa kaikilla hakijoilla oli hallinnassaan lähes 16000 ha. Rakennemuutoskorvausta maksettiin C-alueella yhteensä yli 2,3 miljoonaa euroa. Kun rakennemuutoskorvauksen viitemäärät kahden korvausvuoden jälkeen lakkautetaan, poistuu tuo-tannosta yli 9600 ey. Sekä C-alueella että kaikki ELY-keskukset huomioiden oli korvauksenhakijoita kaikkia ikäluokkia tarkasteltaessa eniten 50–59-vuotiaissa. Eniten hakijoita oli viitemääräluokassa 10,01–20 ey ja viljelyalaluokassa 25,01–40 ha, vähiten luokissa 40,01–50 ey ja 50,01 ey tai enemmän sekä 150,01 ha tai enemmän. Yleisin maksuluokka oli 3000,01–4500 euroa, harvinaisin 15000,01–20000 euroa. Rakennemuutoskorvauksella saavutettuja hyötyjä ja kustannuksia on toistaiseksi vaikea määritellä, koska vuoden 2011 maksatus on vielä kesken.

Is a CImage C quadruple bond possible?

Ab initio computations Predict a minimum for a carbon-carbon quadruple bond in C2. While the computed C-C separation, 1.128 angstrom, fits Pauling's bond order-bond length relationship well, this result is an artifact of the restricted Hartree Fock theory.

Molecular structure of Lantadene-B&C, triterpenoids ofantana camara, red variety: Lantadene-B, 22β-angeloyloxy-3-oxoolean-12-en-28-oic acid; Lantadene-C, 22 β-(S)-2′-methyl butanoyloxy-3-oxoolean-12-en-28-oic acid

(I)Lantadene-B: C35H52O5,M r =552.80, MonoclinicC2,a=25.65(1),b=6.819(9),c=18.75(1) Å,beta=100.61(9),V=3223(5) Å3,Z=4,D x =1.14 g cm–3 CuKagr (lambda=1.5418A),mgr=5.5 cm–1,F(000)=1208,R=0.118,wR=0.132 for 1527 observed reflections withF o ge2sgr(F o ). (II)Lantadene-C: C35H54O5·CH3OH,Mr=586.85, Monoclinic,P21,a=9.822(3),b=10.909(3),c=16.120(8)Å,beta=99.82(4),V=1702(1)Å3,Z=2,D x =1.145 g cm–3, MoKagr (lambda=0.7107Å), mgr=0.708 cm–1 F(000)=644,R=0.098, wR=0.094 for 1073 observed reflections. The rings A, B, C, D, and E aretrans, trans, trans, cis fused and are in chair, chair, sofa, half-chair, chair conformations, respectively, in both the structures. In the unit cell the molecules are stabilized by O-HctdotO hydrogen bonds in both the structures, however an additional C-HctdotO interaction is observed in the case of Lantadene-C.