Local Isoelectronic Reactivity of Solid Surfaces
mtrl-th
2009-10-30 v1 材料科学
摘要
The quantity w^N(r) = ( 1/ k^2 T_el)[partial n(r, T_el) / partial T_el]_(v(r),N) is introduced as a convenient measure of the local isoelectronic reactivity of surfaces. It characterizes the local polarizability of the surface and it can be calculated easily. The quantity w^N(r) supplements the charge transfer reactivity measured e.g. by the local softness to which it is closely related. We demonstrate the applicability and virtues of the function w^N(r) for the example of hydrogen dissociation and adsorption on Pd(100).
引用
@article{arxiv.mtrl-th/9607013,
title = {Local Isoelectronic Reactivity of Solid Surfaces},
author = {Steffen Wilke and Morrel H. Cohen and Matthias Scheffler},
journal= {arXiv preprint arXiv:mtrl-th/9607013},
year = {2009}
}
备注
RevTeX, 13 pages, 3 figures, to appear in Phys. Rev. Lett