Structures, stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation

The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

Impact of Arsenic Related Defects on Electronic Performance of ZrO2/GaAs:Density Functional Theory Calculations

Arsenic can diffuse into high-κ dielectrics during OaAs-based metal oxide semiconductor transistor process, which causes the degradation of gate dielectrics. To explore the origins of the degradation, we employ nonlocal B3LYP hybrid functional to study arsenic related defects in ZrO2. Via band alignments between the OaAs and ZrO2, we are able to determine the defect formation energy in the GaAs relative to the ZrO2 band gap and assess how they will affect the device performance. Arsenic at the interstitial site serves as a source of positive fixed charge while at the oxygen or zirconium substitutional site changes its charge state within the band gap of GaAs. Moreover, it is found that arsenic related defects produce conduction band offset reduction and gap states, which will increase the gate leakage current.

Some New Results from the Electron Theory on the Elastical of Alkahoe Earth Metals and Rare Earth Elements

With the introduction of Poisson's ratio in the expression of Young's modulus,nearly all the theoretical values of the various elastic moduli for the alkaline earth metals and rare earth elements can be greatly refined, with the single exception of the theoreticalvalue of Young's modulus for Pr which is slightly increased This points to the validityof the new theory, that the bulk modulus is independent of the Poisson's ratio, and further that the valency electron structures of solids as determined by Yu's theory are correct.

Differences of grain-refining effect of Sc and Ti additions in aluminum by empirical electron theory analysis

The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and molecules was employed to calculate the valence electron structures(VES) of Al3Ti and Al3Sc.The conclusions can be drawn that,in the two alloys Al-Ti and Al-Sc,the different valence electron structures of Al3Ti and Al3Sc and the consequent differences of growth habit of the two particles,and the different interfacial electron density between particles and matrix fundamentally lead to the differences of grain-refining effect between Sc and Ti additions on aluminum and make Sr the better grain-refiner of aluminum.

Mechanical Properties of Simple s-p Metals, and Defect Energies from Electron Theory and from Interatomic Force Laws

The cleavage force F(z) needed to separate parallel atomic planes by a distance z is first discussed for simple s-p metals using density functional theory.For the s-p nearly free-electron metals the linearized Thomas-Fermi equation is solved self-consistently in the cases of (a) semi-infinite planes of jellium (i.e. smeared uniform positive ions) and (b) a semi-infinite cylinder of finite radius, cleaved by a plane perpendicular to its axis. In (a), the elastic region has the form F(z)=Az ∝ Zrs-11/2, where rs is the mean interelectronic distance in the jellium model. Size effects are then considered, with possible relevance to atomic force microscopy.Defect energies are treated, using both electron theory and pair force laws.

Nonequilibrium Solvent Free Energy Curve from Molecular Theory in Electron Transfer Reaction

The microscopic moleeular theory for electron transfer in a model solvent ishahr developed. The nonlinear response of the solvent molecules is be computedquanitatively in a new way. Adopting computer simulation daa and choosingappropriate reaction coordinae, a reasonable free energy dinram is constructed and thercorganhaion energy for the product state is calculated.

Electronic and Transport Properties of Carbon Nanotubes with Impurities and Structure Disorder

Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities of a short-range order type. A possible explanation of low-temperature behavior of density of states and electrical conductivity depending on defect structure, impurities and chirality is presented.

Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory

Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.

Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires： the First Principles Study

The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.

Theoretical calculations of structural, electronic, and elastic properties of CdSe_(1-x)Te_x:A first principles study

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

Size Effect on the Raman Spectra and Electronic Structure of the Glycine-alanine Oligopeptide Chains

A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G（d） level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues（glycine or alanine） at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow.

Valence electron structures dependences of structural stability and properties of REX_(3)(RE=rare earth;X=In,Tl)and RE(In,Co)3 alloys

Intermetallic compounds REIn3(RE=rare earth)have attracted much attention due to their unique characteristics:crystal field effect,Kondo effect,superconductivity,heavy fermion,and antiferromagnetism,and their cobalt diluted alloys exhibit the ferromagnetic half-metallic characteristics at room temperature.In this study,an empirical electron theory(EET)is employed to investigate systemically the valence electronic structure,the thermal and magnetic properties of REX_(3) and their cobalt diluted alloys for revealing the mechanism of physical properties.The calculated bond length,melting point,and magnetic moment match the experimental ones very well.The study reveals that structural stability and physical properties of REX_(3) and their cobalt dilute alloys are strongly related to their valence electron structures.It is suggested that the structural stability and cohesive energy depend upon the covalent electron,the melting point is modulated by covalent electron pair,and the magnetic moment is originated from 3d magnetic electron.The ferromagnetic characteristics of Co-diluted REIn3 alloys is originated from the introduction of strong ferromagnetic Co atom,but,a competition is caused between the electron transition from valence electron to magnetic electron on d orbit and its reversal electron transformation with increasing the content of cobalt,which results in the formations of diluted magnetic Gd(In,Co)3 alloy with minor amount of cobalt and strong magnetic Nd(In,Co)3 alloy with doping more Co atoms.

Computation of Diffusion Activation Energies of C, N in γFe

A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.

A Valence Electron Structure Criterion of Ionic Conductivity of Sr- and Mg-doped LaGaO_3 Ceramics

The valence electron structures of Sr- and Mg-doped LaGaO3 ceramics with different compositions were calculated by Empirical Electron Theory of Solids and Molecules （EET）. A criterion for the ionic conductivity was proposed, i.e. the 1/（nAnB） increases with increasing the ionic conductivity when x or y〈20% （in molar fraction）.

Effects of alloying Re and Ru in the edge-dislocation core of the Ni/Ni_3Al interface

Investigations of alloying Re and Ru in the [110]（001） dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements can stabilize the [110]（001） dislocation core. In the dislocation core region, Re and Ru prefer to substitute for Ni on the site in the γ-phase. Re is easier to segregate into the dislocation core region as compared with Ru; it especially prefers to substitute for Ni on the γ-（Ni）1 site.

Calculation of Rydberg energy levels for the francium atom

Based on the weakest bound electron potential model theory, the Rydberg energy levels and quantum defects of the nP^2P^o1/2 （n=7-50） and np^2P^o3/2 （n=7-50） spectrum series for the francium atom are calculated. The calculated results are in excellent agreement with the 48 measured levels, and 40 energy levels for highly excited states are predicted.

QED-Like Simple High Order Perturbative Relation between the Gravitational Constant <i>G</i>and the Planck Constant <i>h</i>

We find a simple precise formula for the gravitational constant G relating it to the electron charge, electron mass, the vacuum dielectric constant and the speed of light (or magnetic permeability of the vacuum) in power of the fine structure constant i.e. relating the gravitational constant to the Planck constant through others which also well exist without the quantum mechanics therefore relating two fundamental constants as not independent through the parameters of the electron and the electromagnetic properties of the vacuum.

Bandgap engineering to tune the optical properties of Be_xMg_(1-x)X(X=S, Se, Te) alloys

Structural, electronic, and optical properties of alloys BexMgl-xX （X = S, Se, Te） in the assortment 0 〈 x 〈 1 were theoretically reported for the first time in zinc-blende （ZB） phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals （FP-LAPW＋lo） formalism contained by the framework of density functional theory （DFT）. Wu--Cohen （WC） generalized gradient approximation （GGA）, based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson （mBJ-GGA） potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ＇special quasi-random structures＇ （SQS） approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen （S, Se, and Te） s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0--15 eV.

Structural transition,dielectric and bonding properties of BeCN_2

By means of first principle total energy calculations, this paper studies the structural transition, elastic, mechanical, dielectric and electronic properties of BeCN2. The calculations in total energy indicate that under ambient condition, the orthorhombic BeSiN2-type BeCN2 （space group Pna21） is a more favoured structure than the tetragonal chalcopyritetype one （space group 1-42d）. The results of elastic properties reveal that BeCN2 in both orthorhombic and tetragonal structure has higher bulk and shear moduli and smaller Poisson＇s ratio. The calculated Vicker hardness of tetragonal phase is 36.8 GPa, indicating a hard material. The analyses of electronic structure and electron density difference demonstrate that these excellent mechanical properties are attributed to the stronger covalent-bonding of CN4 and BeN4 subunits in BeCN2 crystal. Also, the orthorhombic BeCN2 phase is found to be a transparent semiconductor material with the cMculated direct band gap of about 5.56 eV, superior to the indirect band gap of diamond and c-BN. Moreover, it also calculates Born effective charges and dielectric constants of BeCN2. These results suggest that BeCN2 may have some useful applications as optoelectronic, optical window and wear resistant materials.

Effect of element Re on the grain boundary cohesion of α-Fe

The effect of Re segregation on the α-Fe ∑5 [001] （010） grain boundary （GB） is investigated by using a software called DMol and discrete variational method （DVM）. Based on the Rice Wang model, the calculated segregation energy and defect formation energy show that Re is a strong cohesive enhancer. We also calculated the interatomic energy （IE） and bond order （BO） of several atomic pairs to investigate the mechanism of the cohesive effect of Re microscopically and locally. The results show that IEs of atomic pairs formed by those atoms which cross the plane of GB are strengthened due to the segregation of Re, while the BOs of the corresponding pairs are slightly decreased. This discrepancy demonstrates that IE which contains the Hamiltoniaa of interaction between atoms is a good quantity to describe the bonding strength. The analysis suggests that the electronic effect between atomic pair which comes directly from Hamiltonian is the key factor, The charge density is also presented, and the result indicates that the bonding strength between the Fe atoms on the GB is enhanced due to the segregation of Re, which is consistent with the analysis of IE.