The Library
Global materials structure search with chemically motivated coordinates
Tools
Panosetti, Chiara, Krautgasser, Konstantin, Palagin, Dennis, Reuter, Karsten and Maurer, Reinhard J. (2015) Global materials structure search with chemically motivated coordinates. Nano Letters, 15 (12). pp. 8044-8048. doi:10.1021/acs.nanolett.5b03388 ISSN 1530-6984.
|
PDF
WRAP-global-materials-structure-chemically-motivated-coordinates-Maurer-2015.pdf - Accepted Version - Requires a PDF viewer. Download (2265Kb) | Preview |
Official URL: http://doi.org/10.1021/acs.nanolett.5b03388
Abstract
Identification of relevant reaction pathways in ever more complex composite materials and nanostructures poses a central challenge to computational materials discovery. Efficient global structure search, tailored to identify chemically relevant intermediates, could provide the necessary first-principles atomistic insight to enable a rational process design. In this work we modify a common feature of global geometry optimization schemes by employing automatically generated collective curvilinear coordinates. The similarity of these coordinates to molecular vibrations enhances the generation of chemically meaningful trial structures for covalently bound systems. In the application to hydrogenated Si clusters, we concomitantly observe a significantly increased efficiency in identifying low-energy structures and exploit it for an extensive sampling of potential products of silicon-cluster soft landing on Si(001) surfaces.
Item Type: | Journal Article | |||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Subjects: | T Technology > T Technology (General) | |||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Nonconvex programming, Curvilinear coordinates, Nanostructured materials | |||||||||||||||
Journal or Publication Title: | Nano Letters | |||||||||||||||
Publisher: | American Chemical Society | |||||||||||||||
ISSN: | 1530-6984 | |||||||||||||||
Official Date: | 9 December 2015 | |||||||||||||||
Dates: |
|
|||||||||||||||
Volume: | 15 | |||||||||||||||
Number: | 12 | |||||||||||||||
Page Range: | pp. 8044-8048 | |||||||||||||||
DOI: | 10.1021/acs.nanolett.5b03388 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Copyright Holders: | American Chemical Society | |||||||||||||||
Date of first compliant deposit: | 6 December 2017 | |||||||||||||||
Date of first compliant Open Access: | 7 December 2017 | |||||||||||||||
RIOXX Funder/Project Grant: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year