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231225s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24878
|2 doi
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|a pubmed24n0913.xml
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|a (NLM)28718945
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|a eng
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|a Lücke, Andreas
|e verfasserin
|4 aut
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|a Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a bonding
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|a crystal orbital Hamilton population
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| 650 |
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|a density functional theory
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| 650 |
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|a indium nanowires
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| 650 |
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|a phase transition
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| 700 |
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|a Gerstmann, Uwe
|e verfasserin
|4 aut
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|a Kühne, Thomas D
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Schmidt, Wolf G
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 26 vom: 05. Okt., Seite 2276-2282
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:26
|g day:05
|g month:10
|g pages:2276-2282
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|u http://dx.doi.org/10.1002/jcc.24878
|3 Volltext
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