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Enhanced quantum size effect in Li and Na clusters via rare gas doping
Author(s) -
Bo Maolin,
Guo Yongling,
Liu Yonghui,
Peng Cheng,
Huang Yongli,
Sun Chang Q.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25223
Subject(s) - doping , dopant , chemistry , chemical physics , rare gas , density functional theory , valence (chemistry) , bond strength , bond length , chemical bond , bond order , bond energy , valence electron , computational chemistry , molecule , atomic physics , electron , materials science , crystallography , crystal structure , physics , optoelectronics , organic chemistry , adhesive , layer (electronics) , quantum mechanics
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 Na 30 clusters. Observations suggest an effective yet simple means to modulate the physical properties by doping the inert gases.