Role of physisorption states in molecular scattering: a semilocal density-functional theory study on O2/Ag(111).
Role of physisorption states in molecular scattering: a semilocal density-functional theory study on O2/Ag(111).
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DOI：
10.1103/physrevlett.112.156101
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发表时间：
2014-03
影响因子：
8.6
通讯作者：
I. Goikoetxea;Jörg Meyer;J. I. Juaristi;M. Alducin;Karsten Reuter
中科院分区：
文献类型：
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作者：
I. Goikoetxea;Jörg Meyer;J. I. Juaristi;M. Alducin;Karsten Reuter
在半局域密度泛函理论计算的六维势能面上，我们用经典动力学方法模拟了O2与Ag（111）的散射。神秘的实验趋势，最初需要的两种类型的排斥壁，所产生的物理吸附和化学吸附的相互作用潜力的一部分的猜想，完全再现。由于半局域密度泛函理论的物理吸附性能的描述不足，我们的工作提出了严重的怀疑流行的概念，使用分子散射数据作为间接证据，这种状态的存在。
We simulate the scattering of O2 from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semilocal density-functional theory. The enigmatic experimental trends that originally required the conjecture of two types of repulsive walls, arising from a physisorption and chemisorption part of the interaction potential, are fully reproduced. Given the inadequate description of the physisorption properties in semilocal density-functional theory, our work casts severe doubts on the prevalent notion to use molecular scattering data as indirect evidence for the existence of such states.