Density Functional Calculations of 27Al, 11B,and 14N and NQR Parameters in the (6, 0) BN_AlN Nanotube Junction
| Main Authors: | Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie |
|---|---|
| Format: | Article Journal |
| Bahasa: | eng |
| Terbitan: |
, 2008
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/1076178 |
Daftar Isi:
- Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.