نتایج جستجو برای: electronic density of state
تعداد نتایج: 21257002 فیلتر نتایج به سال:
this thesis attempts to study the representations of the third-world intellectuals in three fictional works by the british-educated trinidadian nobel-winner v. s. naipaul: the mimic men, a bend in the river, and magic seeds. the first one recounts the story of ralph singh’s sense of alienation, his experiences as a colonial politician, and his struggle to give order to his disorderly world thro...
In this paper, we study the electronic conductance and density of states for a comb-like polymer with periodic hopping energies in the tight-binding approach. Electron transmission coefficient and density of states are analytically calculated by using Green’s function of the system. The results show that the electronic conductance spectrum has one energy gap in the absence of carbon-hydrogen b...
to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...
Density functional theory (DFT) is nowadays one of the most popular methods for ground state electronic structure calculations in quantum chemistry and solid state physics. Compared to traditional ab initio and semi-empirical approaches, contemporary density functional methods show a favorable balance between accuracy and computational efficiency. A number of commercial programs is available, a...
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
in this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (cnt) are investigated. three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) cnts were chosen as the models and the different orientations of so2 molecule relative to the cnt axis were considered. the b3lyp functional within the 6-31g(d) basis...
teachers’ beliefs greatly influence their performance in the classroom, their choice of instructional strategies, their way of controlling the class, their dealing with the students, and their general goals and objectives. one of these beliefs is teachers’ sense of efficacy which is viewed as an important construct and has shown to be positively correlated with students’ achievement (ross, 1992...
The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpi...
foreign policy takes root from complicated matters. however, this issue may be more truth about armenia. although the new government of armenia is less than 20 years, people of this territory are the first ones who officially accepted christianity. in very past times, these people were a part of great emperors like iran, rome, and byzantium.armenia is regarded as a nation with a privileged hist...
liquid density modeling of pure refrigerants using four lattice-hole theory based equations of state
the present study investigates the performance and relative accuracy of four lattice-hole theory based equations of state in modeling and correlating the liquid density of pure refrigerants. following the gathering of a database of 5740 experimental liquid density datapoints of 36 pure refrigerants belonging to five different categories including cfcs, hcfcs, pfcs, hfcs and hfes, ranging from 6...
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