[交流] 【讨论】d-band center

Originally posted by yuyaolun at 2010-1-13 11:00:


这个翻译才正确。

J.Chem.Phy. 2004,120, 10240，
Hammer and Norskov have shown that the interactions between adsorbates and transition metal surfaces involve the entire d-band.[3]

我认为算 ...

Originally posted by huangyc at 2009-6-16 20:41:
的确有些文献计算的时候只积分到费米能级，但hammer和norskov提出的d带质心还是积分到整个d带，即整个d带面积一半时所对应的能级。