Chemical shielding properties for BN, BP, AlN, and AlP nanocones: DFT studies

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• 作者：Mahmoud Mirzaei^a ; ^{mdmirzaei@iaups.ac.ir} ; Mohammad Yousefi^b ; Masoumeh Meskinfam^c
• 关键词：Density functional theory ; Nanocone ; Chemical shielding ; NMR
• 刊名：Superlattices and Microstructures
• 出版年：2012
• 期刊代码：122_07496036
• 类别：ms
• 出版时间：June, 2012
• 卷：51
• 期：6
• 页码：809-813
• 文件大小：234 K

摘要

The properties of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) nanocones were investigated by density functional theory (DFT) calculations. The investigated structures were optimized and chemical shielding (CS) properties including isotropic and anisotropic CS parameters were calculated for the atoms of the optimized structures. The magnitudes of CS parameters were observed to be mainly dependent on the bond lengths of considered atoms. The results indicated that the atoms could be divided into atomic layers due to the similarities of their CS properties for the atoms of each layer. The trend means that the atoms of each layer detect almost similar electronic environments. Moreover, the atoms at the apex and mouth of nanocones exhibit different properties with respect to the other atomic layers.