Identifying Multiple Configurations of Complex Molecules in Dynamical Processes: Time Resolved Tunneling Spectroscopy and Density Functional Theory Calculation

Liu, Q.; Zhang, Y. Y.; Jiang, Nan; Zhang, Haigang; Gao, Li; Du, Shixuan; Gao, Hongjun

doi:10.1103/physrevlett.104.166101

Cited by 24 publications

(22 citation statements)

References 21 publications

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“…This contrasts with STM measurements on submonolayer PCBM films prepared by PVD, where the room formation of a 2D gas precludes room temperature STM measurements. 36,37 In the present experiment, even after solvent removal by thermal annealing, PCBM islands can be molecularly imaged, for sufficiently mild tunneling conditions, where the tunnel gap resistance is >1 GΩ.…”

Section: ■ Discussionmentioning

confidence: 98%

Molecular Ordering in PCBM–Au(111) Interface Formation

2012

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Structure evolution in monolayer films of [6,6]-phenyl-C 61 -butyric acid methyl ester (PCBM) deposited on Au(111) was determined via ultrahigh vacuum scanning tunneling microscopy (UHV-STM). Molecular organization was monitored from a glassy phase, produced via a pulsed microaersol molecular beam deposition source, through ordered arrangements, following thermal annealing. At lower PCBM densities, two double-row structures arise, involving distinct PCBM hydrogen-bonding motifs, reminiscent of patterns produced by solvent-free deposition. At higher PCBM monolayer densities, hexagonal close-packed islands of PCBM form, with a 0.98 nm nearestneighbor spacing in good agreement with structure predictions [Naṕoles-Duarte et al. Phys. Rev. B 2008, 78, 035425]. Under UHV conditions, solvent molecules are retained in the organic layer to temperatures up to 200°C, inhibiting PCBM ordering. Following complete solvent removal, nanosized hexagonal close-packed PCBM islands show arrested development, indicating a kinetic barrier to island growth, attributed to reorientational energy costs. ■ INTRODUCTIONSince their 1985 discovery, fullerenes have found increasing commercial usage as an electron-accepting n-type organic semiconductor material in solar cells. The chemical morphology of blended mixtures of the C 60 derivative, [6,6]-phenyl-C 61 -butyric acid methyl ester (PCBM), and electron-donating components such as copper phthalocyanine (CuPc) impact solar cell efficiency. Researchers are actively developing processing and chemical strategies to direct the nanophase segregation of active layers to achieve devices with better performance and energy conversion yields. 1−3 Solution deposition methods in current manufacturing use, such as roll-to-roll printing and spin-casting, have limited control over film growth. Moreover, the significant waste in these deposition methods raises the cost of production and environmental concerns. To address some of these limitations, liquid deposition by directed flow of aerosols has recently been reported. In organic films grown by liquid aerosol deposition, submonolayer growth precision has been realized through controlled solvent droplet size, composition, and flux. 4−9Aerosol spray-deposited organic thin film transistors (OTFTs) and organic photovoltaic cells have been fabricated with demonstrated efficiencies comparable to those of spin-cast cells. 10−16 While a large number of papers have focused on the optoelectronic properties of such devices, molecular organization in films produced by such far-from-equilibrium growth conditions is poorly understood. Device performance is known to depend strongly on the molecular arrangement in the active layer, which sets the ability to carry charge. 1,17 Greater knowledge of molecular ordering is important for the advancement of organic electronic technologies and is needed to provide fundamental insight on far-from-equilibrium crystallization processes.In the present work, we examine molecular ordering in films of PCBM grown by the microaerosol dep...

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Section: ■ Discussionmentioning

confidence: 98%

Molecular Ordering in PCBM–Au(111) Interface Formation

2012

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“…In summary, we have investigated the rotating mechanism and charge transport properties of C 6 (CN) 6 molecular rotational gears with six-arm-CN groups by the rotating axis of chromium atoms adsorbed on a substrate of ZGNR by employing DFT calculations combined with the NEGF. 71,72 By analyzing the rotational behavior under the control of the electric field, we reveal an appropriate bias voltage for obtaining a smaller energy barrier to facilitate the continuous rotation. The energy barriers can be lowered by applying an electric field so that there will be less opposition to rotation and therefore better transmission of constant rotation to other gears.…”

Section: Discussionmentioning

confidence: 99%

Multi-functional switch effect in interlocking molecular rotators-on-graphene systems using electric fields

Zhao

et al. 2022

J. Mater. Chem. C

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“…It is found that LDA and PW91 functional give different atomic structures and magnetic properties in FePc/Au(111) system. 74,84,90 It was also found that the non-local vdW-DF functional, which fails in many aromatic-molecule/Cu(111) system, gives a good description in FePc/Au (111) and CoPc/ Au (111). [91][92][93] DFT calculations show that there are several molecular adsorption configurations of MPc on Au(111) substrate.…”

Section: Self-assembly Behaviors Of Mpc On Au(111) Surfacementioning

confidence: 97%

Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies

Lei

Zhang

2021

WIREs Comput Mol Sci

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Functional molecules and their assemblies have attracted considerable attention arising from not only diverse structures with novel properties but also potential applications in molecular devices. The novel properties, which determine their applications, are strongly related to their structures. In recent years, benefiting from the development of atomically precise control technique of the structures, a lot of new materials constructing from molecules with novel properties emerged. Their novel properties enable them to be potentially applied in molecular spintronics, high-density data storage, selective reaction and quantum topological devices, and so on. The present review focuses on new progress in predicting and controlling the structures and properties of functional molecules and their assemblies on metal surfaces by combining first-principle calculations with scanning tunneling microscopy experiments. We aim at understanding the key factors which affect the physical and chemical properties of the metal-organic systems, especially from a theoretical perspective.

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Identifying Multiple Configurations of Complex Molecules in Dynamical Processes: Time Resolved Tunneling Spectroscopy and Density Functional Theory Calculation

Cited by 24 publications

References 21 publications

Molecular Ordering in PCBM–Au(111) Interface Formation

Molecular Ordering in PCBM–Au(111) Interface Formation

Multi-functional switch effect in interlocking molecular rotators-on-graphene systems using electric fields

Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies

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