Polarization-density-based electron density modeling of metal surfaces = 편극 밀도에 기반한 금속 표면의 전자 밀도 모형화

Cited 0 time in webofscience Cited 0 time in scopus
  • Hit : 252
  • Download : 0
DC FieldValueLanguage
dc.contributor.advisorKim, Hyungjun-
dc.contributor.advisor김형준-
dc.contributor.authorAn, Jihun-
dc.date.accessioned2019-08-14T10:50:05Z-
dc.date.available2019-08-14T10:50:05Z-
dc.date.issued2019-
dc.identifier.urihttp://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=842980&flag=dissertationen_US
dc.identifier.urihttp://hdl.handle.net/10203/264195-
dc.description학위논문(석사) - 한국과학기술원 : EEWS대학원, 2019.2,[vi, 42 p. :]-
dc.description.abstractDescribing a metal-solution interface is one of the major interests in many applications, for example, energy storage devices, catalysts, and therapeutics. For the adsorption of biomolecules with considerable dipole moments the surface polarization is not negligible. However, the consideration of polarization effects at metal surfaces requires quantum mechanical calculations, which demand high computational costs. In this work, we developed a method to create an electron density map of a metal surface by employing the concept of polarization density. Based on the results from density functional theory (DFT) methods, we pre-defined a polarizability tensor field on a rectangular real-space grid. The polarizability tensor field adequately describes polarization density, electron density, and electrostatic stabilization energy induced by an external charge close to the metal surface. The advantage of our method is that we can get a map of electron density without repetitive quantum mechanical calculations. Therefore, the method we suggested readily extends to introduce polarization effects to molecular dynamics simulations of metal-solution interfaces, with minimal extra computational costs.-
dc.languageeng-
dc.publisher한국과학기술원-
dc.subjectmetal surfaces▼apolarization effects▼aimage charge▼abiointerfaces▼abiomolecular adsorption▼amolecular modeling-
dc.subject금속 표면▼a편극 효과▼a영상 전하▼a생체 계면▼a생체 분자 흡착▼a분자 모형화-
dc.titlePolarization-density-based electron density modeling of metal surfaces = 편극 밀도에 기반한 금속 표면의 전자 밀도 모형화-
dc.typeThesis(Master)-
dc.identifier.CNRN325007-
dc.description.department한국과학기술원 :EEWS대학원,-
dc.contributor.alternativeauthor안지훈-
Appears in Collection
EEW-Theses_Master(석사논문)
Files in This Item
There are no files associated with this item.

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0