Influence of doping on chain-like TiO2 clusters: A DFT study
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- 作者：M. Salazar-Villanuevaa ; msalaz_77@hotmail.com" class="auth_mail" title="E-mail the corresponding author ; A. Bautista Hernandeza ; J.J. Quijano Brionesb ; E. Chigo Anotac ; F. Severiano Carrillod
- 关键词：Electronic structure and bonding characteristics ; Density-functional theory ; Interatomic distances and angles
- 刊名：Current Applied Physics
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：16
- 期：2
- 页码：197-206
- 全文大小：2911 K
文摘
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The chain-like TiO2 clusters are doped with nitrogen and carbon atoms.
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The electronic gap is reduced until three times from pristine clusters to carbon clusters.
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All of them are stable according to real vibrational frequencies.