Electronic properties structure

Key Words —Carbon nanotube, electronic properties, structural properties, strain energy, band gap, band structure, electronic structure. 

In the present study, the complex, tetra(imidazole)chlorocopper(II) chloride, [Cu(imidazole)4Cl]Cl, has been synthesized, and the structure has been determined at the Small Crystal X-ray Crystallography Beamline (11.3.1) of the Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory (LBNL)(Fig.l)[7]. Structural parameters are compared to similar compounds previously reported in the literature. The particles in the present study can be used to prepare nanoparticle materials, or the crystals can be grown under conditions to form nanoparticles or nanoparticle clusters. The molecular structure of the complex here can be used as a model to correlate with its magnetic and electronic properties. Structural parameters for the present complex of copper(II) are compared to similar compounds previously reported in the literature. With the data accumulated here, some previously unexplained bioinorganic chemistry and related phenomena may be explained in the context of the compounds molecular and electronic properties. 

In this chapter, I have attempted to give an overview of the field of polyyne-type materials. End-capped oligoynes supply fundamental properties about polyyne chains e.g. chemical reactivity, electronic properties, structural information, and so on. Certain characteristics of each oligoyne lead to... 

The alloy composition (and microstructure) has strong effects on all the aspects of passivity that have been described above chemical composition and thickness of the passive film, electronic properties, structure, and kinetics of formation. The influence of alloyed elements on the electrochemical characteristics of passive systems can be seen in Fig. 3-16. This is the same current-potential curve as in Fig. 3-1, on which the two major effects of alloyed elements are indicated lowering of the dissolution current in the active region and at the active-passive transition, and broadening of the passive region. A third effect, not illustrated in Fig. 3-16 but which will be discussed later, is the improvement of the resistance of the alloy to passivity breakdown and localized corrosion. For iron-based alloys, these beneficial effects are obtained with chromium, molybdenum, nickel, and nitrogen. 

Ohkubo et study electronic properties structure and transport coefficients (conductivity and self-diffusion) of a molten acLi20-(1 — x)B203 system using first-principles MD simulations performed with their own finite element density functional theoiy code, FEMTECK and PFG NMR measurements. For diffusion the first-principles simulation results were in better agreement with experiment than that obtained from classical simulations. 

Knowing the energy distributions of electrons, (k), and the spatial distribution of electrons, p(r), is important in obtaining the structural and electronic properties of condensed matter systems. 

Madey T E, Guan J, Nien C-H, Dong C-Z, Tao H-S and Campbell R A 1996 Faceting induced by ultrathin metal films on W(111) and Mo(111) structure, reactivity, and electronic properties Surf. Rev. Lett. 3 1315... 

Wruck D A and Rubin M 1993 Structure and electronic properties of electrochromic NiO films J. Eiectrochem. See. 140 1097-104... 

Vogel D, Kruger P and Pollmann J 1997 Structural and electronic properties of group-ill nitrides Phys. Rev. B 55 12 836, and references therein... 

Jansen H J F and Freeman A J 1984 Total-energy full-potential linearized augmented plane-wave method for bulk solids electronic and structural properties of tungsten Phys. Rev. B 30 561-9... 

Massobrio C, Pasquarello A and Corso A D 1998 Structural and electronic properties of small Cu clusters using generalized-gradient approximations within density functional theory J. Chem. Phys. 109 6626... 

Grossman J C and Mitas L 1995 Quantum Monte Carlo determination of electronic and structural properties of Si clusters (n 20) Phys. Rev. Lett. 74 1323... 

Ohlaiii a new stable structure as a starting point for a single point, quantum mechanical calculation, which provides a large set ol structural and electronic properties. 

D. Emin, in P. G. LeComber and J. Mort, eds.. Electronic and Structural Properties of Amorphous Semiconductors Academic Press, Inc., New York, 1973, Chapt. 7. 

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