000 02482nam a22004695i 4500
001 978-3-642-18012-5
003 DE-He213
005 20140220083752.0
007 cr nn 008mamaa
008 110428s2011 gw | s |||| 0|eng d
020 _a9783642180125
_9978-3-642-18012-5
024 7 _a10.1007/978-3-642-18012-5
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541.2
_223
100 1 _aBorbón, Lauro Oliver Paz.
_eauthor.
245 1 0 _aComputational Studies of Transition Metal Nanoalloys
_h[electronic resource] /
_cby Lauro Oliver Paz Borbón.
264 1 _aBerlin, Heidelberg :
_bSpringer Berlin Heidelberg,
_c2011.
300 _aXVI, 156 p.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringer Theses ;
_v1
505 0 _aIntroduction -- Theoretical Background and Methodology -- 34-atom Pd-Pt Clusters -- 98 atom Pd-Pt nanoalloys -- 38-atom binary clusters -- Chemical ordering of 34-atom Pd-Pt nanoalloys -- Theoretical study of Pd-Au clusters -- Chemisorption on metal clusters and nanoalloys -- Conclusions and Future Work.
520 _aThe focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.
650 0 _aChemistry.
650 0 _aCatalysis.
650 0 _aNanochemistry.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aNanochemistry.
650 2 4 _aCatalysis.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9783642180118
830 0 _aSpringer Theses ;
_v1
856 4 0 _uhttp://dx.doi.org/10.1007/978-3-642-18012-5
912 _aZDB-2-CMS
999 _c107348
_d107348