The Density Function Theory Studies On The Structure And Property Of Small Pd Alloy Clusters

With the development of science and technology and the continuous developmentof new materials, nano-materials become the new research focus, the catalyticproperties and adsorption properties of the unique and noble metal clusters have beenexploited very well in the development and utilization of nano-materials. In particular,Pd as the representative of the noble metal alloy clusters in petroleum and chemicalindustry, plays a very important and irreplaceable role in organic synthesis andindustrial catalysis. Pd alloys have excellent properties and wide application prospect,with an irreplaceable practical application value, and further study of the nature anddevelopment of Pd alloy is very necessary.By using density functional theory in this thesis, Pd-based bimetallic clustersformed with29kinds of metal elements(the fourth, fifth and sixth (except lanthanide))have been studied with the PBE1PBE method and the SDD basis set as implemented inGaussian03software. For the most stable configuration of ground state geometry (bondlength, bond angle), energy and relative stability (bonding energy, energy gap,frequency, bond order), electronic properties (multiplicity, electron configuration,charge) and chemical activity (Fukui function) have been studied in details.For the Pd alloy configuration of the PdmXn(m+n≤3) clusters comprehensiveanalysis, its nature has obvious periodicity, through the Pd2X configuration and Pd2Xconfiguration of clusters optimization showed angle type structure and most of themwere in C2vsymmetry, the PdCr2, PdMn2, PdFe2, PdOs2configuration, shows a Cssymmetry and poor stability of these configurations. Cluster cognate element and theformation of Pd mostly have the same multiplicity, and the transition metal d orbitalshalf full of nearby elements has higher multiplicity with clusters formed by Pd, thePdmXnconfiguration of Pd atoms could accept electronics, transition metal atomsshowed the loss of electron, clusters suffered nuclear attack, most of Pd atoms are in theactive site, when under the electric attack, most active position in transition metal atom,data analysis shows that the group IIIB and group IVB elements, cluster and Pd formation has strong bonding tendency, its configuration has high stability ofthermodynamics and dynamics, the cluster stability of group IB and group IIB and theformation of Pd is poor.