Activated molecular adsorption of CO on the Be 0001 surface: A density-functional theory study - Condensed Matter > Materials ScienceReportar como inadecuado




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Abstract: Using first-principles calculations, we systematically study the adsorptionbehaviors of molecular CO on the Be 0001 surface. By calculating thepotential energy surfaces, we find that CO molecularly adsorbs on the Besurface with small energy barriers. The most stable adsorption state is foundto be the one at the surface fcc hollow site, and the one at the surface topsite is the adsorption state that has the smallest energy barrier. Based onelectronic structure analysis, we further reveal that during the molecularadsorption, the $5\sigma$ bonding and $2\pi$ antibonding orbitals of COhybridize with $s$ and $p z$ electronic states of Be, causing electrons totransfer from CO to Be.



Autor: Shuang-Xi Wang, Yu Yang, Bo Sun, Rong-Wu Li, Shao-Jun Liu, Ping Zhang

Fuente: https://arxiv.org/







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