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Violet Lander (VL) (C108H104) is a large organic molecule that when deposited on Cu (110) exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic spacing, which is a direct consequence of an accidental commensurability between molecule and surface dimensions. This knowledge could be used to engineer new molecules capable of displaying lock-and-key behavior with new potential applications in nanotechology.
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed on Ag (111)
The tunability of high-mobility organic semi-conductors (OSCs) holds great promise for molecular spintronics. In this study, we show this extreme variability - and therefore potential tunability - of the molecular gyromagnetic coupling (g-) tensor wi
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility prediction m
Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and BiAg$_2$/Ag(111). The
The search for durable dyes led several past civilizations to develop artificial pigments. Maya Blue (MB), manufactured in pre-Columbian Mesoamerica, is one of the best known examples of an organic-inorganic hybrid material. Its durability is due to