Molecular orbital study on a mechanism of adhesion between carbides and optical glass with high refractive index

Yasuhiro Fujiwara, Tomohiko Yoshioka, Junzo Tanaka

Research output: Contribution to journalArticle

Abstract

A mechanism of adhesion between carbide molds and optical glass species with high refractive index in precision molding was elucidated on the basis of DV-Xα molecular orbital calculations. An interfacial cluster model comprising Nb-P-Na-O glass and glassy carbon (GC) was applied in order to examine the changes in the chemical bonds between atoms at the interface and the effect of the substitution of niobium with other transition metals (denoted with; MdI) at the interface. The bond overlap population (BOP) between oxygen atoms at the surface of the glass and carbon atoms at the surface of the GC increases when the surface of the glass approaches the GC, while that between MeI-O correspondingly decreases. When introducing oxygen deficiency at the surface of the glass, the BOP of the MeI-carbon bonds against the MeI-oxygen increased in the order of Nb<Ti<W, which mostly coincided with the experimentally obtained order of increased probability of occurrence of adhesion between the glass and the GC mold. This supports the validity of the model where adhesion between the glass and the carbide occurs following the reduction of the transition metal in the glass.

Original languageEnglish
Pages (from-to)2780-2787
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number12
DOIs
Publication statusPublished - Oct 2009
Externally publishedYes

Keywords

  • Adhesion
  • Aspheric glass lens
  • Interface
  • Molecular orbital
  • Niobium phosphate glass

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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