Browsing by Author "cb16cac5-d325-49a7-9018-8c5e851015c6"
Now showing items 1-6 of 6
-
(2007)Electronic structure and chemical reactivity of Cun clusters (n = 1-4) supported on a regular site (O5c) and on an oxygen vacancy (Fs and Fs+) of the MgO (1 0 0) surface were investigated using density functional theory. ...
-
(American Chemical Society, 2006)The geometry, electronic properties, and active sites of copper clusters doped with Ni or Pd atoms, Cun-1M (n = 2-6; M = Ni, Pd) have been investigated using first-principles methods. Planar structures are energetically ...
-
(2008)The interaction of first-row transition-metal atoms with low-coordinated oxygen atoms and oxygen vacancies of the MgO surface at low coverage has been studied systematically using an embedded-cluster model approach and ...
-
(2011)A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...
-
(2005)A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding ...
-
(2006)The interaction of transition metals belonging to the group Pt-Pd-Ni and the period Ni-Cu-Zn, with an Fs center of the MgO (100) surface was investigated using density functional theory. This study was aimed at finding the ...
