Boron-nitrogen-hydrogen

Of particular interest in this work is the use of ab initio data sets to fit empirical potential parameters to be used in molecular dynamics (MD) simulations. ReaxFF is a transferable reactive force field designed by van Duin et al. [6] to cover a wide range of elements in the periodic table including very successful predictions of a variety of hydrocarbon molecular structures. ReaxFF was also developed for boron/ nitrogen/hydrogen [7], silicon/silica systems [8], and transition metal complexes [9]... 

Interstitial Solid Solutions Interstitial solid solutions involve occupation of a site by introduced ions or atoms, which is normally empty in the crystal structure, and no ions or atoms are left out. Many metals form interstitial solid solutions in which small atoms (e.g., hydrogen, carbon, boron, nitrogen) enter empty interstitial sites within the host structure of the metal. Palladium metal is well known for its ability to absorb an enormous volume of hydrogen gas, and the product hydride is an interstitial sohd solution of formula PdH, 0 0.7, in which hydrogen atoms occupy... 

From numerous observations on the photochemical behavior of borazine in the presence and in the absence of a second reagent, there appears to be two distinct photochemical pathways. The studies of Neiss and Porter on pure borazine indicate a concerted type process in which an excited borazine molecule eliminates a molecule of hydrogen from adjacent boron-nitrogen sites. However, that process only accounts for about 20% of the absorbed radiation. On the other hand, the photo-... 

Impurities from boron may be removed by successive recrystallization or volatdization at high temperatures. Removal of certain impurities such as oxygen, nitrogen, hydrogen or carbon from boron are more difficult and involve more complex steps. 

Chemical Composition. Diamond is nominally pure carbon with a 12C 13C ratio of about 99 1. Although other elements are often reported in analyses, most are considered to be present in oxide, silicate, and sulfide phases as inclusions in the diamond. Only boron, nitrogen, and possibly beryllium are considered to be truly substitutional in the lattice. Hydrogen and oxygen, possibly as OH, may also be important structural contaminants though they may also be present as second-phase gases along with CO, C02, H20, CH4, and other species (20). 

An interstitial compound consists of a metal or metals and certain metalloid elements, in which the metalloid atoms occupy the interstices between the atoms of the metal lattice. Compounds of this type are, for example. TaC, TiC, ZrC. NbC, and similar compounds of carbon, nitrogen, boron, and hydrogen with metals. 

Although unreactive at low temperatures, the metals combine directly at high temperatures with the halogens, oxygen, sulphur, nitrogen, carbon, boron and hydrogen. The interstitial hydrides are non-stoichiomctric and not Ti or Zr compounds in a strict sense. 

No compounds are known of boron with hydrogen or nitrogen. 

In hydrogen cyanide, H —C=N, the values for the carbon-nitrogen bond are XE = 5.5 and AE = 0.5. The triple bond is thus stable, but weaker than the nitrogen-nitrogen triple bond. Correspondingly, hydrogen cyanide is also known in polymeric form. In the boron-nitrogen compounds, falls to 5.0,... 

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