Theoretical study of NH3 adsorption on Fe(110) and Fe(111) surfaces

Article Abstract:

The adsorption of NH3 onto model Fe(110) and Fe(111) surfaces is studied using molecular orbital and density functional theories in order to understand the nature of the interactions between organic molecules and metal surfaces. The study of adsorption of NH3 onto Fe(110) and Fe(111) surfaces have shown that organic amine acts as electron donor and is adsorbed onto the Fe surface, which behaves as an electron acceptor.

Iron compounds, Adsorption

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Theoretical study of hydrogen bonded complexes of ammonia and hydrogen cyanide

Article Abstract:

Ab initio and density functional electronic structure calculations are used to examine the association of ammonia with HCN. Several stable hydrogen bonded mixed clusters are identified that exhibit cyclic structures in which the NH3 molecules serve as both hydrogen donors as well as hydrogen acceptors.

Science & research, All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Hydrocyanic Acid, Research, Electric properties, Electron configuration, Hydrogen cyanide

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Does the ring compound [(CH3)2GaNH2]3 form during MOVPE of gallium nitride? Investigations via density functional and reaction rate theories

Article Abstract:

An attempt is made to study the gas phase reactions between trimethylgallium (TMG) and NH3 in detail namely density functional (DFT) and reaction rate theories. Results suggest that the ring compound is negligible and cannot initiate the main pathway for growth of gallium nitride (GaN).

Chemical reaction, Rate of, Chemical kinetics, Gallium nitrate

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