Insights into SO_2 and H_2O co-adsorption on Cu(100) surface with calculations of density functional theory

The co-adsorption behaviors of SO2 and H2 O on face-centered cubic Cu（100） ideal surface were studied using the GGA-r PBE method of density functional theory（DFT） with slab models. The optimized structures of single H2 O and SO2 on Cu（100） surface were calculated at the coverage of 0.25 ML（molecular layer） and 0.5 ML. The results show that there was no obvious chemical adsorption of them on Cu（100） surface. The adsorbed structures, adsorption energy and electronic properties including difference charge density, valence charge density, Bader charge analysis and partial density of states（PDOS） of co-adsorbed structures of H2 O and SO2 were investigated to illustrate the interaction between adsorbates and surface. H2 O and SO2 can adsorb on surface of Cu atoms chemically via molecule form at the coverage of 0.25 ML, while H2 O dissociated into OH adsorbed on surface and H bonded with SO2 which keeps away from surface at the coverage of 0.5 ML.

Growth Mechanism of Microcrystalline Silicon Films by Scaling Theory and Monte Carlo Simulation

Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.

Effects of hydroxyl group on H_2 dissociation on graphene:A density functional theory study

Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H2 dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H2 dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H2 dissociation on the hydroxyl-modified graphene.

Density Functional Theory Study for Adsorption of Oxygen and Water Molecules on 6H-SiC(0001) Surface

6H-SiC is an important semiconductor material. The 6H-SiC wafer is always exposed to a high-humidity environment and the effect from the absorbed water molecule and some relative adsorbates is not negligible. Here, the oxygen and water molecules absorbed on the 6H-SiC(0001) surface and the dissociation process were studied with density functional theory. On the 6H-SiC(0001) surface, absorbed O2 is spontaneously dissociated into O*, which is absorbed on a hollow site, and further transforms the 6H-SiC(0001) surface into SiO2. The absorbed H2O is spontaneously broken into OH*and H*, which are both absorbed on the top of the Si atom, and OH* is further reversibly transformed into O* and H*. The H* could saturate the dangling Si bond and change the absorption type of O*, which could stabilize the 6H-SiC(0001) surface and prevent it from transforming into SiO2.

A Tentative Study on Creation Theory of E.H.Gombrich＇s Art Theory

There are two popular aesthetic trends in Europe in the 17th and the 18th centuries. The first one is continental rationalism which holds that people＇ s knowledge comes from inborn rationality. The other one is British empiricism.

Adsorption of H2O, OH, and O on CUCl（111） Surface： A Density Functional Theory Study

The adsorption of H2O molecule and its dissociation products, O and OH, on CuCl（111） surface was studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicate that the top site is stable energetically for H2O adsorbed over the CuCl（111） surface. The threefold hollow site is found to be the most stable adsorption site for OH and O, and the calculated adsorption energies are 309.5 and 416.5 kJ/mol, respectively. Adsorption of H20 on oxygen-precovered CuCl（111） surface to form surface hydroxyl groups is predicted to be exothermic by 180.1 kJ/mol. The stretching vibrational frequencies, Mulliken population analysis and density of states analysis are employed to interpret the possible mechanism for the computed results.

Density functional theory study of the interaction of H_2 with pure and Ti-doped WO_3 (002) surfaces

Density functional theory （DFT） calculations are conducted to explore the interaction of H2 with pure and Tidoped WO3 （002） surfaces. Four top adsorption models of H2 on pure and Ti-doped WO3 （002） surfaces are investigated respectively, they are adsorption on bridging oxygen Olc, absorption on plane oxygen O2c, absorption on 5-fold W5c （Ti）, and absorption on 6-fold W6c. The most stable and H2 possible adsorption structure in the pure surface is H-end oriented to the surface plane oxygen O2c site, while the favourable adsorption sites for H2 in a Ti-doped surface is not only an O2c site but also a W6c site. The adsorption energy, the Fermi energy level EF, and the electronic population are investigated and the H2-sensing mechanism of a pure-doped WO3 （002） surface is revealed theoretically： the theoretical results are in good accordance with our existing experimental results. By comparing the above three terms, it is found that Ti doping can obviously enhance the adsorption of H2. It can be predicted that the method of Ti-doped into a WO3 thin film is an effective way to improve WO3 sensor sensitivity to H2 gas.

Edmund Becher Wilson＇s Early Contributions to the Chromosome Theory of Heredity： A Case Study of Instrumentalism in Science

The chromosome theory of inheritance was established during the three first decades of the 20th century. During the early stage of its substantiating, there were lots of puzzles and little evidence that could validate it. The cytological processes were obscure and several scientists maintained serious doubts concerning the existence of a connection between Mendel＇s principles and the behaviour of chromosomes during cell division. It was vital to associate an external, observable characteristic of the organism to a specific chromosome, and this was achieved when sex was connected to special chromosomes. At that time, however, some important scholars refused to accept or delayed acceptance of the conception that the hereditary factors （later called genes） were physical entities located along the chromosomes. Such was the case of Thomas Morgan （1866-1945） and William Bateson （186 I- 1926）. Their attitudes could be explained by considering the doubtful ground of the hypothesis at that time. It is more difficult, however, to understand the attitude of Edmund Beecher Wilson （1856-1939）. Being an expert in cytology he was acquainted with all the difficulties concerning the chromosome hypothesis. Nonetheless, from 1905 onward, he attributed little weight to the problems and dedicated a notable effort to obtaining evidence that could have grounded it. This paper analyses Wilson＇s attitude focusing on his studies from 1900 to 1915 and the scientific context of this period. This study led to the conclusion that Wilson＇s attitude could be explained in methodological terms by the adoption of an instrumentalist attitude, while Bateson and Morgan adopted a realistic perspective.

Theory of pleiotropic action of biologically active compounds and medicines—Basic principles and practical application

This article represents the main positions of the theory of pleiotropic action of biologically active compounds (BACs) and medicines, which has been designed by the author based on her own experimental researches. The term “pleiotropy” means the ability of the BACs and medicines to implement more than one mechanism of action resulting in the specific biological (pharmacological) effect. The interaction of these mechanisms forms a distinct pattern of biological response (pleiotropic pattern), which reflects the change in his character with the increased dose (concentration)-dependent efficacy of BACs and medicines. The article consists of description of different pleiotropic patterns established in experiments on the model of reactive oxygen species (ROS) generation by macrophages dependent on activity of specialized enzyme called Nox2-NAD(P)H oxidase (Nox2, EC 1.6.3.1). Moreover, it consists of explanation of pharmacodynamic nature of pleiotropic patterns by means of application Chou-Talalay median effect equalization and combination index (CI) theory. The novel theory explains unsolved until now universal aspects of activity BACs and medicines, such as slope angles of “dose-effect” dependences in the conditions relevant in vivo, and it is of fundamental interest. However, it has applications in experimental pharmacology, as it allows defining the choice of the individual compounds and combinations, modulating the trust effect selectively and efficiently. This knowledge opens up new approaches to medicines discovery and evaluation, their rational dosing and combining.

Physics of Cold Fusion by TSC Theory

This paper reviews the author＇s recent works on the basic physics of cold fusion by the TSC （tetrahedral symmetric condensate） theory. Models of TSC formation conditions in condensed matter are first proposed. Secondly formulas for cold fusion rates per D（H）-cluster are explained with typical quantitative results. The 4D/TSC fusion and the 4H/TSC WS fusion are underlying mechanisms, respectively for the D （deuterium）-system and the H （protium）-system.

A Density Functional Theory Study of the Hydrates of 2NH_3:H_2SO_4 and Its Implications for the Formation of Atmosphere Particles

Density functional theory was used at the B3LYP/6-311＋＋G（d,p） level of theory to study the hydrates of 2NH3：H2SO4：nH2O for n = 0～4. Neutrals of the most stable clusters, when n = 0 and 1, spontaneously formed and were determined to be hydrogen-bonded molecular complexes of monomeric species. Double ions （clusters containing a NH4＋ cation and a HSO4- anion） or even ternary ions （clusters with two NH4＋ cations and one SO42- anion） spontaneously formed in the most stable clusters of 2NH3：H2SO4：nH2O （n = 2, 3, 4）. The energetics of binding and incremental association was also calculated. Double ions are not energetically favorable until 2NH3：H2SO4：2H2O because of the about equal free energies for forming the neutral （the most stable） and double ion （the second stable） isomers. The free energy of incremental association from free H2O and 2NH3：H2SO4：nH2O has a maximum at n = 2 at room temperature with ΔG ≈ –2 kcal/mol. The comparison of incremental association energies between 2NH3：H2SO4：nH2O, NH3：H2SO4：nH2O and H2SO4：nH2O clusters revealed that NH3 plays an important role in the atmospheric particle nucleation.

Density Functional Theory Studies on the Addition and Abstraction Reactions of OH Radical with Benzoate Anion

The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the addition reactions, those targeting the ipso-, ortho-, meta- and para-carbons are predicted to be exoergic. The H-atom abstraction reactions from ortho, meta and para positions are also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction from the ortho position is determined to be the favored path followed by the ortho OH addition reaction.

Structure of Massive “Standard Model” Particles

The massive vector bosons Z o, W ± and the scalar Higgs-boson H o assumed in weak interaction theory, but also the six quarks required in strong interactions are well understood in an alternative quantum field theory of fermions and bosons: Z o and W ± as well as all quark-antiquark states (here only the tt¯state is discussed) are described by bound states with scalar coupling between their massless constituents and have a structure similar to leptons. However, the scalar Higgs-boson H o corresponds to a state with vector coupling between the elementary constituents. Similar scalar states are expected also in the mass region of the mesons ω (0.782 GeV) - Υ ( 9.46 GeV). The underlying calculations can be run on line using the Web-address https://h2909473.stratoserver.net.

H_∞ Synchronization of Chaotic Systems via Delayed Feedback Control

The H∞ synchronization problem for a class of delayed chaotic systems with external disturbance is investigated. A novel delayed feedback controller is established under which the chaotic master and slave systems are synchronized with a guaranteed H∞ performance. Based on the Lyapunov stability theory, a delay-dependent condition is derived and formulated in the form of linear matrix inequality （LMI）. A numerical simulation is also presented to validate the effectiveness of the developed theoretical results.

Charge Transport Properties of Tetrabenz[a,c,h,j]-anthracene Derivatives

Charge transport properties of F, OH, OCH3, SH and SCH3-substituted tetra- benz[a,c,h,j]- anthracene derivative molecules have been investigated theoretically at the B3LYP/6-31G＊＊ level using Marcus theory. The results showed that at 300 K, the hole or electron transport capability of F or SH-substituted molecules was better obviously than that of OH or OCH3-substituted molecules, The electron transport capability of SCH3-substituted and F or SH-substituted molecules was superior to their hole transport capability, respectively. F, SH or SCH3-substituted tetrabenz[a,c,h,j]-anthracene derivative molecules can be used as electron transport materials.

Catalytic roles of the acid sites in different pore channels of H‐ZSM‐5 zeolite for methanol‐to‐olefins conversion

H‐ZSM‐5 zeolite is a typical catalyst for methanol‐to‐olefins(MTO)conversion.Although the performance of zeolite catalysts for MTO conversion is related to the actual location of acid sites in the zeolite framework,the catalytic roles of the acid sites in different pore channels of the H‐ZSM‐5 zeolite are not well understood.In this study,the MTO reaction network,involving the aromatic cycle,alkene cycle,and aromatization process,and also the diffusion behavior of methanol feedstock and olefin and aromatic products at different acid sites in the straight channel,sinusoidal channel,and intersection cavity of H‐ZSM‐5 zeolite was comparatively investigated using density functional theory calculations and molecular dynamic simulations.The results indicated that the aromatic cycle and aromatization process occurred preferentially at the acid sites in the intersection cavities with a much lower energy barrier than that at the acid sites in the straight and sinusoidal channels.In contrast,the formation of polymethylbenzenes was significantly suppressed at the acid sites in the sinusoidal and straight channels,whereas the alkene cycle can occur at all three types of acid sites with similar energy barriers and probabilities.Consequently,the catalytic performance of H‐ZSM‐5 zeolite for MTO conversion,including activity and product selectivity,can be regulated properly through the purposive alteration of the acid site distribution,viz.,the location of Al in the zeolite framework.This study helps to elucidate the relation between the catalytic performance of different acid sites in the H‐ZSM‐5 zeolite framework for MTO conversion,which should greatly benefit the design of efficient catalyst for methanol conversion.

High frequency of the c.3207C>A (p.H1069Q) mutation in ATP7B gene of Lithuanian patients with hepatic presentation of Wilson's disease

AIM： To investigate the prevalence of the ATP7B gene mutation in patients with hepatic presentation of Wilson＇s disease （WD） in Lithuania. METHODS： Eleven unrelated Lithuanian families, including 13 WD patients were tested. Clinically WD diagnosis was established in accordance to the Leipzig scoring system. Genomic DNA was extracted from whole venous blood using a salt precipitation method. Firstly, the semi-nested polymerase chain reaction （PCR） technique was used to detect the c.3207C〉A （p.H1069Q） mutation. Patients not homozygous for the c.3207C〉A （p.H1069Q） mutation were further analyzed. The 21 exons of the WD gene were amplified in a thermal cycler （Biometra T3 Thermocycler, G0ttingen, Germany）. Direct sequencing of the amplified PCR products was performed by cycle sequencing using fluorescent dye terminators in an automatic sequencer （Applied Biosystems, Darmstadt, Germany）. RESULTS： Total of 13 WD patients （mean age 26.4 years; range 17-40; male/female 3/10） presented with hepatic disorders and 16 their first degree relatives （including 12 siblings） were studied. Some of WD patients, in addition to hepatic symptoms, have had extrahepatic disorders （hemolytic anemia 3; Fanconi syndrome 1; neurophsychiatric and behavioural disorder 2）. Liver biopsy specimens were available in all of 13 WD patients （8 had cirrhosis; 1-chronic hepatitis; 3-acute liver failure, 1-1iver steatosis）. Twelve of 13 （92.3%） WD patients had the c.3207C〉A （p.HI069Q） mutation, 6 of them in both chromosomes, 6 were presented as compound heterozygotes with additional c.3472-82delGGTTTAACCAT, c.3402delC, c.3121C〉T （p.RI041W） or unknown mutations. For one patient with liver cirrhosis and psychiatric disorder （Leipzig score 6）, no mutations were found. Out of 16 first degree WD relatives, 11 （68.7%） were heterozygous for the c.3207C〉A （p.H1069Q） mutation. Two patients with fulminant WD died from acute liver failure and ii are in full remission under peniciilamine or zinc acetate treatment. Three women with WD successfully delivered healthy babies. CONCLUSION： The c.3207C〉A （p.HI069Q） missense mutation is the most characteristic mutation for Lithuanian patients with WD. Even 92.3% of WD patients with hepatic presentation of the disease are homozygous or compound heterozygotes for the p.H1069Q mutation.

DFT Study of H_2 Dissociation on Mo_xS_y Clusters

A DFT study of H2 dissociation on a series of Mo x S y clusters was performed, including homolytic and heterolytic dissociation. The preference for the two pathways on these models show much difference, as the Mo coordination number increases, the homolytic dissociation becomes easier, whereas the heterolytic dissociation becomes more difficult. Furthermore, frontier orbital theory was used to analyze the dissociation mechanisms of these two pathways. It was found that the symmetry and energy gap of Mo x S y's HOMO and H2's LUMO are the decisive factors in H2 activation.

DFT Investigation of O_2 Adsorption on Si(001)-(2×2×1):H

A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si（001）-（2×2×1） surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory （DFT） with generalized gradient approxi,natior, （GGA） functional were applied in our ab initio calculations. By analyzing bonding energy oil site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study snpported the reaction mechanism provided by Kovalev et al, The results were also a base for further investigation of some more complex systems such as the oxida.tion on porous silicon surface.