Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters

A DFT investigation of the adsorption of methyl on Rh(111)

“…Au et al [41] have calculated this value to be 2.79 eV using an Rh 7 (1,6) cluster. Such discrepancies may be due to edge effects resulting from ignoring the proper periodic boundary conditions, the small size of the cluster and the limited number of basis functions [36,47]. Our calculated binding energies are close to those of CH 3 /Ru(0 0 0 1) [31] and CH 3 / Cu(1 1 1) [20], where the binding energies of methyl have been reported to be 2.06 and 1.938 eV, respectively.…”

Bimetallic Cobalt/Rhenium Systems: Preferred Position of Rhenium Through an Interdisciplinary Approach

“…In particular smaller metal clusters are well suited for quantum mechanical studies, as indicated by the amount of literature available on the subject [17][18][19]. This is one of the starting points of the present work.…”

Theoretical insight of nitric oxide adsorption on neutral and charged Pdn (n = 1–5) clusters

“…The radical nature of NO with a singly occupied π ∗ orbital makes it very reactive and therefore the chemical properties of NO that are adsorbed on the cluster are quite different from other diatomic adsorbed molecules such as CO. The unpaired electron in 2π ∗ orbital of NO determines the formal bond order of 2.5 and indicates inherent instability relative to NO + . It is considered as Science's molecule of the year in 1994 …”

“…The unpaired electron in 2p * orbital of NO determines the formal bond order of 2.5 and indicates inherent instability relative to NO 1 . [12] It is considered as Science's molecule of the year in 1994. [13] Much effort has been devoted to investigate the interaction of NO and CO on transition metal cluster such as Pd, Pt etc.…”