Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species

Marc Jäger; Armin Shayeghi; Viktor Klippenstein; Roy L. Johnston; Rolf Schaefer

doi:10.1063/1.5066414

Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species

Marc Jäger (Corresponding author)
, Armin Shayeghi
, Viktor Klippenstein
, Roy L. Johnston
, Rolf Schaefer

Quantum Science

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	244308
Number of pages	14
Journal	Journal of Chemical Physics
Volume	149
Issue number	24
DOIs	https://doi.org/10.1063/1.5066414
Publication status	Published - 28 Dec 2018

Funding

We thank Jorge A. Vargas (UNAM, Mexico) for sharing the MEGA code. We acknowledge financial support from the Deutsche Forschungsgemeinschaft (Grant No. SCHA 885/15-1) and COST action MP0903 (NANOALLOYS). M.J. acknowledges a scholarship of the Mercksche Gesellschaft fur Kunst und Wissenschaft. A.S. acknowledges funding by the Austrian Science Fund (FWF) within the Lise-Meitner fellowship (M 2364). The calculations were performed on the following HPC facilities: The University of Birmingham BlueBEAR facility (see http://www.bear.bham.ac.uk/bluebear for more details) and Thomas, the UK National Tier 2 High Performance Computing Hub in Materials and Molecular Modelling, which was partially funded by EPSRC (No. EP/P020194), via our membership of the UK's HEC Materials Chemistry Consortium funded by EPSRC (No. EP/L000202).

Austrian Fields of Science 2012

104026 Spectroscopy
103006 Chemical physics

Keywords

TOTAL-ENERGY CALCULATIONS
QUANTUM DOTS SYNTHESIS
CONSISTENT BASIS-SETS
CONVERGENT BASIS-SETS
ELECTRONIC-STRUCTURE
CADMIUM SELENIDE
PHOTODISSOCIATION SPECTROSCOPY
MOLECULAR-DYNAMICS
GENETIC ALGORITHM
SIZE DEPENDENCE

Access to Document

10.1063/1.5066414

Cite this

@article{268ab1f0a34e4cfabb88e69382f3ec98,

title = "Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species",

keywords = "TOTAL-ENERGY CALCULATIONS, QUANTUM DOTS SYNTHESIS, CONSISTENT BASIS-SETS, CONVERGENT BASIS-SETS, ELECTRONIC-STRUCTURE, CADMIUM SELENIDE, PHOTODISSOCIATION SPECTROSCOPY, MOLECULAR-DYNAMICS, GENETIC ALGORITHM, SIZE DEPENDENCE",

author = "Marc J{\"a}ger and Armin Shayeghi and Viktor Klippenstein and Johnston, \{Roy L.\} and Rolf Schaefer",

note = "Publisher Copyright: {\textcopyright} 2018 Author(s).",

year = "2018",

month = dec,

day = "28",

doi = "10.1063/1.5066414",

language = "English",

volume = "149",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "24",

}

Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species. / Jäger, Marc (Corresponding author); Shayeghi, Armin; Klippenstein, Viktor et al.
In: Journal of Chemical Physics, Vol. 149, No. 24, 244308, 28.12.2018.

Publications: Contribution to journal › Article › Peer Reviewed

TY - JOUR

T1 - Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species

AU - Jäger, Marc

AU - Shayeghi, Armin

AU - Klippenstein, Viktor

AU - Johnston, Roy L.

AU - Schaefer, Rolf

PY - 2018/12/28

Y1 - 2018/12/28

KW - TOTAL-ENERGY CALCULATIONS

KW - QUANTUM DOTS SYNTHESIS

KW - CONSISTENT BASIS-SETS

KW - CONVERGENT BASIS-SETS

KW - ELECTRONIC-STRUCTURE

KW - CADMIUM SELENIDE

KW - PHOTODISSOCIATION SPECTROSCOPY

KW - MOLECULAR-DYNAMICS

KW - GENETIC ALGORITHM

KW - SIZE DEPENDENCE

UR - https://www.scopus.com/pages/publications/85059431476

U2 - 10.1063/1.5066414

DO - 10.1063/1.5066414

M3 - Article

SN - 0021-9606

VL - 149

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

M1 - 244308

ER -

Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

QUAOS: Quantum-Assisted Optical Spectroscopy

Cite this

Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

QUAOS: Quantum-Assisted Optical Spectroscopy

Cite this