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Title: Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089‚ÄČeV for an isolated Si atom, and their bulk shifts of 2.461‚ÄČeV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.
Authors:
; ;  [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [5] ;  [2]
  1. Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China)
  2. (China)
  3. School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)
  4. Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)
  5. (Singapore)
Publication Date:
OSTI Identifier:
22273624
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMIC CLUSTERS; BINDING ENERGY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; ELECTRONS; SILICON; SOLIDS; VALENCE; X-RAY PHOTOELECTRON SPECTROSCOPY