Open AccessElectronic properties of MgO nanotube clusters studied with density functional theory
Author(s) -
Chen Liang,
Can Xu,
Xiaofang Zhang
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.1603
Subject(s) - nanoclusters , nanotube , materials science , ionic bonding , covalent bond , binding energy , density functional theory , chemical physics , charge (physics) , charge density , molecular physics , ion , atomic physics , nanotechnology , computational chemistry , carbon nanotube , chemistry , physics , organic chemistry , quantum mechanics
The averaged binding energy, energy gap, atomic charge and total charge density of the MgO nanotube clusters were calculated with B3LYP method at 6-31Gd level. The calculations show that the everaged binding energy decreases approximately linearly with increasing coordination. The structural stability increases in company with length of MgO nanotube clusters, and the most stable structure is 3MR species. The charge transfer increases with length of MgO nanotube clusters, the averaged atomic charges of 2, 3 and 3 converge to 1298, 1270, 1306, respectively. Mixed covalent and ionic bonding property always exist in MgO nanoclusters.