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1 Prace Naukowe. Chemia / Wyższa Szkoła Pedagogiczna w Częstochowie

1 2003

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Ab initio computations for H3+ ion on the surface of cobalt in a high electric field

Tomaszewska A., Stępień Z. M.

Prace Naukowe. Chemia / Wyższa Szkoła Pedagogiczna w Częstochowie

2003

Vol. 8

103--113

Interaction between hydrogen and a surface of cobalt in the presence of electric field of the strength of a few volts per nanometer leads to the formation of the H3+ ion which has been studied both experimentally (by using pulsed- laser time- of- flight atom- probe field ion microscope) and theoretically (quantum chemical calculations). The binding characteristics of triangular H3+, calculated by ab initio method with a wide variety of approximations have been compared. On the basis of the results of computations the pathway of synthesis of H3+ has been proposed. The total energy potential surface scan for Co - H3+ system in the presence of external electric field has been done. The binding energy of H3+ ion has been also determined. It has been proved that the ion of H3+ is formed right on the surface in a saddle point in a parallel position to the edge of the plane.