Adsorption performance of modified graphene toward Ti: a first-principles investigation

In order to further explore the properties of graphene-reinforced matrix composites, the adsorption behaviors of intrinsic graphene, vacant defect graphene (VG), and Nd-doped graphene (Nd-doped) adsorbed with Ti were studied. The calculation results show that, compared with intrinsic graphene, the p...

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Veröffentlicht in:	Journal of molecular modeling 2021-11, Vol.27 (11), p.321-321, Article 321
Hauptverfasser:	Chen, Jiaojiao, Shen, Tao, Liu, Hongchen
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption Adsorption Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Composite materials Computer Appl. in Life Sciences Computer Applications in Chemistry Doping Doppler effect First principles Graphene Molecular Medicine Optoelectronics Original Paper Red shift Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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