Vibrational spectra and structures of neutral Si_mC_n Clusters (m + n = 6): Sequential doping of silicon clusters with carbon atoms

Savoca M.; Lagutschenkov A.; Langer J.; Harding D.J.; Fielicke A.; Dopfer O.

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Vibrational spectra and structures of neutral Si_mC_n Clusters (m + n = 6): Sequential doping of silicon clusters with carbon atoms

机译：中性Si_mC_n团簇（m + n = 6）的振动光谱和结构：硅团簇与碳原子的顺序掺杂

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Vibrational spectra of mixed silicon carbide clusters Si_mC_n with m + n = 6 in the gas phase are obtained by resonant infrared-vacuum-ultraviolet two-color ionization (IR-UV2CI for n ≤ 2) and density functional theory (DFT) calculations. Si_mC_n clusters are produced in a laser vaporization source, in which the silicon plasma reacts with methane. Subsequently, they are irradiated with tunable IR light from an IR free electron laser before they are ionized with UV photons from an F_2 laser. Resonant absorption of one or more IR photons leads to an enhanced ionization efficiency for Si_mC_n and provides the size-specific IR spectra. IR spectra measured for Si_6, Si_5C, and Si_4C_2 are assigned to their most stable isomers by comparison with calculated linear absorption spectra. The preferred Si_mC_n structures with m + n = 6 illustrate the systematic transition from chain-like geometries for bare C_6 to three-dimensional structures for bare Si_6. In contrast to bulk SiC, carbon atom segregation is observed already for the smallest n (n = 2).

机译：通过共振红外-真空-紫外线双色电离（IR-UV2CI，n≤2）和密度泛函理论（DFT）计算，获得了气相中m + n = 6的混合碳化硅团簇Si_mC_n的振动光谱。 Si_mC_n团簇在激光汽化源中产生，其中硅等离子体与甲烷反应。随后，在将它们用来自F_2激光器的UV光子离子化之前，先用来自IR自由电子激光器的可调IR光照射它们。一个或多个红外光子的共振吸收可提高Si_mC_n的电离效率，并提供特定尺寸的红外光谱。通过与计算的线性吸收光谱进行比较，将针对Si_6，Si_5C和Si_4C_2测得的IR光谱分配给它们最稳定的异构体。 m + n = 6的首选Si_mC_n结构说明了从裸C_6的链状几何结构到裸Si_6的三维结构的系统过渡。与块状SiC相反，对于最小的n（n = 2），已经观察到碳原子偏析。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第6期|共6页
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Savoca M.; Lagutschenkov A.; Langer J.; Harding D.J.; Fielicke A.; Dopfer O.;
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Vibrational spectra and structures of neutral Si_mC_n Clusters (m + n = 6): Sequential doping of silicon clusters with carbon atoms

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