DFT STUDY OF THE TUBULAR SIZE EFFECTS ON THE PROPERTIES OF ZIGZAG BORON NITRIDE NANOTUBES

被引：0

作者：

Lavasani, Fatemeh Shekholia ^{[1
]}

Shameli, Abolghasem ^{[2
]}

Balali, Ebrahim ^{[1
]}

机构：

[1] Islamic Azad Univ, Pharmaceut Sci Branch, Dept Chem, Tehran, Iran

[2] Islamic Azad Univ, Omidiyeh Branch, Fac Sci, Dept Chem, Omidiyeh, Iran

来源：

STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA | 2017年 / 62卷 / 02期

关键词：

Boron nitride; Nanotube; Density functional theory; Tubular size; PHOSPHIDE;

D O I：

10.24193/subbchem.2017.2.22

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory (DFT) studies were performed on representative zigzag models of boron nitride nanotubes (BNNTs) with different structural sizes. To achieve minimized-energy structures and their properties, first, optimization calculations were performed at the B3LYP/6-311G* theoretical level for all models. Subsequently, density of states (DOS) plots, nuclear magnetic resonance (NMR) spectroscopy chemical shielding, natural bonding orbital (NBO) and nuclear quadrupole resonance (NQR) spectroscopy parameters were calculated. The results indicated that the values of energy gap, polarity and electrical charge detect the effects of structural growth in diameter and length.

引用

页码：287 / 296

页数：10

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