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Single crystal

About: Single crystal is a research topic. Over the lifetime, 59617 publications have been published within this topic receiving 870828 citations.


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Journal ArticleDOI
TL;DR: In this paper, the structural properties of Rubrenes 5 and 7 have been analyzed at the B3LYP/6-31G(d,p) level of theory to evaluate the geometric and electronic structure of each derivative and reveal that key properties of rubrene have been maintained.
Abstract: Correlations among the molecular structure, crystal structure, electronic structure, and charge-carrier transport phenomena have been derived from six congeners (2–7) of rubrene (1). The congeners were synthesized via a three-step route from known 6,11-dichloro-5,12-tetracenedione. After crystallization, their packing structures were solved using single-crystal X-ray diffraction. Rubrenes 5–7 maintain the orthorhombic features of the parent rubrene (1) in their solid-state packing structures. Control of the packing structure in 5–7 provided the first series of systematically manipulated rubrenes that preserve the π-stacking motif of 1. Density functional theory calculations were performed at the B3LYP/6-31G(d,p) level of theory to evaluate the geometric and electronic structure of each derivative and reveal that key properties of rubrene (1) have been maintained. Intermolecular electronic couplings (transfer integrals) were calculated for each derivative to determine the propensity for charge-carrier tran...

154 citations

Journal ArticleDOI
01 Mar 1982-Nature
TL;DR: In this paper, a study of the oxidation kinetics of HCOOH, CH3OH and CH2O on single crystal platinum electrodes with (100), (110) and (111) orientations is presented.
Abstract: Studies of chemical reactions on well-defined surfaces provide fundamental data on surface reactivity and guidelines for the understanding and design of catalytic materials but few such studies have been done in electrocatalysis. We report here a study of the oxidation kinetics of HCOOH, CH3OH and CH2O on single crystal platinum electrodes with (100), (110) and (111) orientations. Pronounced dependence of the kinetics of these reactions on the crystallographic orientation of the surface has been found. The potential regions where reactions take place, the peaks of voltammetry curves, and the magnitude of currents at the peaks are different for each plane. These differences are explained on the basis of adsorption of a strongly bound intermediate, which shows a pronounced dependence on the symmetry of the single crystal planes. This intermediate completely blocks the Pt (100) surface; the smallest adsorption is at the (111) plane. On activation, the (100) surface shows the highest activity. These results suggest that electrocatalytic reactions exhibit structural sensitivity. They also provide guidelines for designing catalysts for the oxidation of small organic molecules to be used in electrochemical energy conversion.

154 citations

Journal ArticleDOI
23 Jan 2002-Langmuir
TL;DR: In this paper, the structure of the molecular film, determined separately via low-energy electron diffraction, includes a c(23 × √3) stripe phase and c(3 × 2√ 3) saturated phases.
Abstract: The chemisorption of 1-decanethiol on the Au(111) single crystal has been studied with synchrotron-based, high-resolution photoemission spectroscopy with molecular film prepared from both gas-phase dosing and solution immersion to vary surface coverage over a wider range. The structure of the molecular film, determined separately via low-energy electron diffraction, includes a c(23 × √3) stripe phase and c(3 × 2√3) saturated phases. Careful curve fitting of the S 2p2/3 core level reveals that there is only one sulfur species at a binding energy of 162.1 eV in the film and the spectrum of the S 2p core level does not vary with the surface coverage and existence temperature of the decanethiolate. This finding is inconsistent with the sulfur-pairing model proposed based on X-ray scattering and standing wave studies. Up to two C 1s core levels at 284.0 and 285.0 eV can be observed, depending on the surface coverage. Angle-resolved X-ray photoelectron spectroscopy measurements are utilized to provide a direct ...

154 citations

Journal ArticleDOI
TL;DR: In this article, the same structures have been observed by HEED, as well as some additional structures not observed by LEED, and the same structure has been observed in some cases by other methods.

154 citations

Journal ArticleDOI
TL;DR: Using a high frequency cw mechanical resonance technique, the adiabatic elastic constants of single crystals of molybdenum and tungsten were measured between 77° and 500°K as discussed by the authors.
Abstract: Using a high frequency cw mechanical resonance technique, the adiabatic elastic constants of single crystals of molybdenum and tungsten were measured between 77° and 500°K.

154 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023485
20221,042
20211,353
20201,795
20191,797
20181,782