Quantum chemical study of H2 adsorption on Pd21 cluster
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DOI: 10.1007/s11172-017-1746-3
Abstract: Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects… read more here.
Keywords: adsorption; quantum chemical; pd21 cluster; chemical study ... See more keywords