A comprehensive study of 4,4′-bis (4-pyridyl) terphenyl self-assembled structures on highly oriented pyrolytic graphite: Morphology and electronic properties

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-01-30 DOI:10.1016/j.comptc.2025.115122

Fernando R. Pantano , Franco M. Eroles , Fernando P. Cometto , Mariana I. Rojas

引用次数: 0

Abstract

Scanning tunneling microscopy (STM) was used to observe the adsorption structure of 4,4′-bis (4-pyridyl) terphenyl (BPTB) molecules self-assembled on highly oriented pyrolytic graphite (HOPG). The STM images revealed various polymorphic structures, such as flat and curved configurations, which were further investigated and validated through first-principles atomistic simulations. The interactions between the BPTB molecules and the HOPG substrate were analyzed in detail, particularly in relation to their adsorption orientations on the graphene surface. Additionally, the electrical and optical properties of the resulting films and the BPTB/graphene heterojunction were examined, highlighting their potential applications in the development of optoelectronic devices.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.