DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Ho-Sung | ko |
dc.contributor.author | Jang, Sung-Woo | ko |
dc.contributor.author | Chung, Sang-Yoon | ko |
dc.contributor.author | Lee, Sungyul | ko |
dc.contributor.author | Lee, Yonghoon | ko |
dc.contributor.author | Kim, Bongsoo | ko |
dc.contributor.author | Liu, Christopher | ko |
dc.contributor.author | Neuhauser, Daniel | ko |
dc.date.accessioned | 2013-03-11T02:55:15Z | - |
dc.date.available | 2013-03-11T02:55:15Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-01 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY B, v.114, no.1, pp.471 - 479 | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.uri | http://hdl.handle.net/10203/98079 | - |
dc.description.abstract | We present density functional theory (DFT) and time-dependent DFT (TD-DFT) study of the structures and electronic spectra of small CdSe nanocluster-adenine complexes Cd(n)Se(n)-adenine (n = 3, 6, 10, 13). We examine the changes in the geometries and excitation spectra of the nanoclusters induced by DNA base-binding. By comparing the results calculated for the bare (Cd(n)Se(n)), hydrogen -passivated (Cd(n)Se(n)H(2n)), as well as the corresponding adenine (Ade)-bound clusters (Cd(n)Se(n)-Ade, Cd(n)Se(n)H(2n)-Ade, Cd(n)Se(n)H(2n-2)-Ade), we find that binding with Ade slightly blue-shifts (Up to 0.18 eV) the electronic excitations of bare nanoclusters but strongly red-shifts (< 1.2 eV) those of hydrogen-passivated nanoclusters. Natural bond orbital analysis shows that the LUMO of Cd(n)Se(n)H(2n)-Ade is a pi* orbital located oil the purine ring. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | LUMINESCENT QUANTUM DOTS | - |
dc.subject | CADMIUM SELENIDE | - |
dc.subject | AQUEOUS-SOLUTION | - |
dc.subject | NANOCRYSTALS | - |
dc.subject | PEPTIDES | - |
dc.subject | CLUSTERS | - |
dc.subject | EMISSION | - |
dc.subject | BIOLOGY | - |
dc.subject | EXCITON | - |
dc.subject | GROWTH | - |
dc.title | Effects of Bioconjugation on the Structures and Electronic Spectra of CdSe: Density Functional Theory Study of CdSe-Adenine Complexes | - |
dc.type | Article | - |
dc.identifier.wosid | 000273404500056 | - |
dc.identifier.scopusid | 2-s2.0-75649107202 | - |
dc.type.rims | ART | - |
dc.citation.volume | 114 | - |
dc.citation.issue | 1 | - |
dc.citation.beginningpage | 471 | - |
dc.citation.endingpage | 479 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY B | - |
dc.identifier.doi | 10.1021/jp907725f | - |
dc.contributor.localauthor | Kim, Bongsoo | - |
dc.contributor.nonIdAuthor | Kim, Ho-Sung | - |
dc.contributor.nonIdAuthor | Jang, Sung-Woo | - |
dc.contributor.nonIdAuthor | Chung, Sang-Yoon | - |
dc.contributor.nonIdAuthor | Lee, Sungyul | - |
dc.contributor.nonIdAuthor | Lee, Yonghoon | - |
dc.contributor.nonIdAuthor | Liu, Christopher | - |
dc.contributor.nonIdAuthor | Neuhauser, Daniel | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | LUMINESCENT QUANTUM DOTS | - |
dc.subject.keywordPlus | CADMIUM SELENIDE | - |
dc.subject.keywordPlus | AQUEOUS-SOLUTION | - |
dc.subject.keywordPlus | NANOCRYSTALS | - |
dc.subject.keywordPlus | PEPTIDES | - |
dc.subject.keywordPlus | CLUSTERS | - |
dc.subject.keywordPlus | EMISSION | - |
dc.subject.keywordPlus | BIOLOGY | - |
dc.subject.keywordPlus | EXCITON | - |
dc.subject.keywordPlus | GROWTH | - |
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