Structural and optical properties of Si-doped Ag clusters

Junais Habeeb Mokkath; Udo Schwingenschlögl

doi:10.1021/jp4112958

Structural and optical properties of Si-doped Ag clusters

Junais Habeeb Mokkath, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

Original language	English (US)
Pages (from-to)	4885-4889
Number of pages	5
Journal	The Journal of Physical Chemistry C
Volume	118
Issue number	9
DOIs	https://doi.org/10.1021/jp4112958
State	Published - Feb 25 2014

ASJC Scopus subject areas

Surfaces, Coatings and Films
General Energy
Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials

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AU - Schwingenschlögl, Udo

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PY - 2014/2/25

Y1 - 2014/2/25

N2 - The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

AB - The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

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JF - The Journal of Physical Chemistry C

IS - 9

ER -

Structural and optical properties of Si-doped Ag clusters

Abstract

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