Enhanced quantum size effect in Li and Na clusters via rare gas doping. Issue 24 (9th August 2016)

• Record Type: Journal Article
• Authors: Bo, Maolin; Guo, Yongling; Liu, Yonghui; Peng, Cheng; Huang, Yongli; Sun, Chang Q.
• Is Part Of: International journal of quantum chemistry. Volume 116:Issue 24(2016)
• Page Start: 1829
• Page End: 1835
• Publication Date: 2016-08-09
• Subjects: binding energy -- core level photoelectron spectroscopy -- density functional theory -- dope rare gas of Li and Na clusters; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25223
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: Albeit its chemical inertness, rare gas doping can substantially enhance the quantum size effect of nanocrystals, yet little attention has been paid on this fascination and the mechanism behind remains unclear. Here, we show that the rare gas dopant breaks bonds of its neighboring atoms, which effects the same to atomic under‐coordination on the bond strain, energy quantum entrapment, and valence electron polarization of Li and Na clusters. Consistency between density functional theory calculation and the bond‐order‐length‐strength correlation prediction revealed that the bond strain by 16.86% and 21.12% before and after He doping for Na30 clusters. Observations suggest an effective yet simple means to modulate the physical properties by doping the inert gases. Abstract : Known for their chemical inertness, rare gas doping can substantially enhance quantum size effect of nanocrystals. Calculations show that rare gas doping of Li and Na clusters can be used to tailor bond energy, bond energy density, and atomic cohesive energy by breaking the bonds of their neighboring atoms. In Na30 clusters bond strain increases substantially after He doping.