Electronic properties modifications of single-wall boron nitride with lithium atom intercalation.
J Mol Model
; 23(6): 175, 2017 Jun.
Article
em En
| MEDLINE
| ID: mdl-28474306
In this work we use the ab initio calculations to study the intercalation of lithium (Li) atoms in the channels of the single-wall boron nitride nanotube (BNNT) bundles. The relaxed structure as well as the electronic band structure were obtained. Results reveals that Li insertion modifies the band structure by shifting the Fermi energy to conduction band. The Li atoms act as electron donors and this modifies the electronic properties of the BNNT bundles due the intercalation. The electronic properties changes induced in the effects are dependent on Li atom numbers per nanotube.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Mol Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Alemanha