Silvestrelli Pier Luigi, Benyahia Karima, Grubisiĉ Sonja, Ancilotto Francesco, Toigo Flavio
Dipartimento di Fisica G. Galilei, Università di Padova, via Marzolo 8, I-35131 Padova, Italy.
J Chem Phys. 2009 Feb 21;130(7):074702. doi: 10.1063/1.3077288.
The method, recently developed to include van der Waals interactions in the density functional theory by using the maximally localized Wannier functions, is extended to the case of atoms and fragments weakly bonded (physisorbed) to metal and semimetal surfaces, thus opening the way to realistic simulations of surface-physics processes, where van der Waals interactions play a key role. Successful applications to the case of Ar on graphite and of Ar, He, and H(2) on the Al(100) surface are presented.
最近通过使用最大局域化万尼尔函数将范德华相互作用纳入密度泛函理论而开发的方法，被扩展到弱键合（物理吸附）在金属和半金属表面的原子和碎片的情况，从而为表面物理过程的实际模拟开辟了道路，其中范德华相互作用起着关键作用。本文展示了该方法在氩气吸附在石墨表面以及氩气、氦气和氢气吸附在铝（100）表面情况的成功应用。
