非定域相关性：解决CO吸附难题的关键
The nonlocal correlation: A key to the solution of the CO adsorption puzzle
摘要：
本文研究了CO分子在后4d和5d过渡金属（111）面上不同配位位置的化学吸附。在试图解决众所周知的CO吸附难题，我们已经采用了相对较新的vdw-DF理论的非局部相关。在所有考虑的情况下的vdW-DF功能的应用程序改进或完全解决了吸附位点偏好的差异，并提高了吸附能的值。通过引入一个非局部相互作用的截止距离，我们精确地指出了相关性在所考虑的系统中起主要作用的长度尺度。
英文摘要：
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF theory of nonlocal correlation. The application of the vdW-DF functional in all considered cases improves or completely solves the discrepancies of the adsorption site preference and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we pinpoint the length scale at which the correlation plays a major role in the systems considered.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
