Electronic stress tensor analysis of hydrogenated palladium clusters

Details Electronic stress tensor analysis of hydrogenated palladium clusters Electronic stress tensor analysis of hydrogenated palladium clusters

2011-10-13

arxiv.org/abs/1110.2853v1

Theoretical Chemistry Accounts, 130:531-542 (2011)

Physics

Chemical Physics

22 pages, 13 figures, published online, Theoretical Chemistry Accounts

Scientific paper

10.1007/s00214-011-1044-3

We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that our bond orders can classify the different types of chemical bonds in those clusters. In particular, we discuss Pd-H bonds associated with the H atoms with high coordination numbers and the difference of H-H bonds in the different Pd clusters from viewpoint of the electronic stress tensor. The notion of "pseudo-spindle structure" is proposed as the region between two atoms where the largest eigenvalue of the electronic stress tensor is negative and corresponding eigenvectors forming a pattern which connects them.

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