A theoretical study of cluster reactivity and the effects of electric field on adatom-surface bond

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dc.contributor.advisorNordlander, Peter J.en_US
dc.creatorAkpati, Hilary Chukwumaen_US
dc.date.accessioned2009-06-04T00:18:05Zen_US
dc.date.available2009-06-04T00:18:05Zen_US
dc.date.issued1996en_US
dc.description.abstractWe have used the density functional ab initio method to study the reactivity of small clusters (ammonia reacting with GaAs clusters), and the effects of electric field on adatom-surface interactions (H and Al adsorbed on Si(111) surface). In the case of NH$\sb3$ reactivity at various sites of a Ga$\rm\sb5As\sb5$ cluster, a strong correlation is found between the adsorbate-cluster binding energy and charge transfer. Ionizing the bare cluster to a cationic charge state enables multiple chemisorption of ammonia, which is much less favored on a neutral cluster and can be prohibited on a negatively charged cluster. In the case H and Al adsorbed on a Si(111) surface, the influence of an external electric field, such as that present in a scanning tunnelling microscope (STM), on the chemisorption bond is investigated. The changes in charge distributions, vibrational frequencies and adsorbate desorption barriers are calculated as a function of the strength and direction of the electric field. We find that the characteristics of the chemisorption bond can, to a large extent, be controlled through the externally applied field.en_US
dc.format.extent48 p.en_US
dc.format.mimetypeapplication/pdfen_US
dc.identifier.callnoTHESIS PHYS. 1996 AKPATIen_US
dc.identifier.citationAkpati, Hilary Chukwuma. "A theoretical study of cluster reactivity and the effects of electric field on adatom-surface bond." (1996) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/14096">https://hdl.handle.net/1911/14096</a>.en_US
dc.identifier.urihttps://hdl.handle.net/1911/14096en_US
dc.language.isoengen_US
dc.rightsCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.subjectPhysicsen_US
dc.subjectCondensed matter physicsen_US
dc.subjectMolecular physicsen_US
dc.titleA theoretical study of cluster reactivity and the effects of electric field on adatom-surface bonden_US
dc.typeThesisen_US
dc.type.materialTexten_US
thesis.degree.departmentPhysicsen_US
thesis.degree.disciplineNatural Sciencesen_US
thesis.degree.grantorRice Universityen_US
thesis.degree.levelMastersen_US
thesis.degree.nameMaster of Scienceen_US
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