THE ADSORPTION OF SOME COMMON MOLECULAR GASES ON NEUTRAL NINE-ATOM GERMANIUM-PHENYL NANOCLUSTER: A DFT STUDY.

ABSTRACT

The structural stability, adsorption energy and electronic property characteristics of  and  gases on neutral nine-atom germanium-phenyl[Ge₉(C₆H₅)] nanocluster were studied using DFT at CAM-B3LYP method and Lanl2dz basis set. These molecular gases adsorption on neutral nine-atom germanium-phenyl nanocluster were optimized at B3LYP/Lanl2dz basis set. The structural stability of molecular gas adsorptions on [Ge₉(C₆H₅)] nanocluster were discussed in terms of  calculated energy and dipole moment. The adsorption of  and  molecules on [Ge₉(C₆H₅)] nanocluster was studied using the above method and  basis set. A number of possible different relative orientations of the gas interactions with the neutral nine-atom germanium-phenyl nanocluster were investigated. The adsorption energy of the stable structure , and were calculated to be -14.75, -17.52 and -19.32 eV respectively. This results suggest that the interaction between the molecular gases on [Ge₉(C₆H₅)] nanostructure surface are strong.  Also, the electronic properties of the molecular gases on neutral nine-atom germanium-phenyl[Ge₉(C₆H₅)] nanocluster was found to be affected by the adsorption of  and  gas . The density of state showed a decrease in the HOMO-LUMO band gap energy change  of the nanostructure upon the adsorption of   and  gasmolecules. Considering these changes in the HOMO-LUMO band gap energy that was calculated to occur during  and  adsorption, it is clear that [Ge₉(C₆H₅)] nanocluster is sensitive to and  adsorption suggesting that [Ge₉(C₆H₅)] nanocluster has potential to act as sensor.

Keywords: Adsorption Energy, Sensor, First Principle Calculation, HOMO-LUMO, Nanostructure, Band gap, Germanium- phenyl.