A computational investigation of ¹¹B electric field gradient and chemical shielding tensors as well as NBO analysis in the B80 fullerene

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• 作者：Maryam Anafcheh ; Reza Ghafouri ; ^{reghafouri@gmail.com}
• 关键词：B80 fullerene ; Endohedral-exohedral caps ; NMR ; NQR ; NBO ; DFT
• 刊名：Solid State Sciences
• 出版年：2012
• 出版时间：March, 2012
• 年：2012
• 卷：14
• 期：3
• 页码：381-386
• 全文大小：674 K

文摘

Using first-principles calculations within the frame of the density functional theory, we analyze electronic properties of the boron fullerene B80, based on NMR, NQR parameters and NBO analysis. Our results show three typical ranges for boron chemical shielding parameters corresponding to each of the nonequivalent magnetic sites of the B atoms. These three sites are related to frame atoms and two sets of atoms capping hexagons, endohadral and exohedral caps. Calculating quadrupole coupling components confirm this conclusion with more sensitivity than chemical shielding parameters. In addition calculated asymmetry parameter shows that EFG tensor for boron atoms capping hexagons is axially symmetric, ¦Ç?¡Ö?, while this tensor becomes considerably asymmetric for frame atoms, ¦Ç?=?0.95, as a result of charge transfer from 20 boron atoms capping hexagons to the 60 frame atoms.