Activated molecular adsorption of CO on the Be(0001) surface: A density-functional theory study

作者：Wang Shuang Xi; Yang Yu; Sun Bo; Li Rong Wu; Liu Shao Jun; Zhang Ping^*

来源：Physical Review B, 2009, 80(11): 115434.

DOI：10.1103/PhysRevB.80.115434

Using first-principles calculations, we systematically study the adsorption behavior of molecular CO on the Be(0001) surface. By calculating the potential-energy surfaces, we find that the molecular adsorption of CO on Be(0001) encounters small energy barriers in various entrance channels. The most stable adsorption state is found to be the one at the surface fcc hollow site and the one at the surface top site is the adsorption state that has the smallest energy barrier. Based on electronic structure analysis, we further reveal that during the molecular adsorption, the 5 sigma bonding and 2 pi antibonding orbitals of CO hybridize with s and p(z) electronic states of Be, causing electrons to transfer from CO to Be.

• 出版日期2009-9
• 单位北京师范大学; 北京应用物理与计算数学研究所