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

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

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

Access to Document

10.1021/jp4112958

Cite this

@article{8ae0593ea4224d75b2c2e6f21182c227,

title = "Structural and optical properties of Si-doped Ag clusters",

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. {\textcopyright} 2014 American Chemical Society.",

author = "Mokkath, {Junais Habeeb} and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01",

year = "2014",

month = feb,

day = "25",

doi = "10.1021/jp4112958",

language = "English (US)",

volume = "118",

pages = "4885--4889",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "9",

}

TY - JOUR

T1 - Structural and optical properties of Si-doped Ag clusters

AU - Mokkath, Junais Habeeb

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01

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.

UR - http://hdl.handle.net/10754/563436

UR - https://pubs.acs.org/doi/10.1021/jp4112958

UR - http://www.scopus.com/inward/record.url?scp=84897731602&partnerID=8YFLogxK

U2 - 10.1021/jp4112958

DO - 10.1021/jp4112958

M3 - Article

SN - 1932-7447

VL - 118

SP - 4885

EP - 4889

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 9

ER -

Structural and optical properties of Si-doped Ag clusters

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this