Quantum mechanics calculations of the thermodynamically controlled coverage and structure of alkyl monolayers on Si(111) surfaces

Article Abstract:

The heat of formation (DELTA E) for silicon (111) surfaces terminated with increasing densities of the alkyl groups C[H.sub.3]- (methyl), [C.sub.2][H.sub.5]- (ethyl), [(C[H.sub.3]).sub.2]CH- (isopropyl), [(C[H.sub.3]).sub.3]C- (tert-butyl), C[H.sub.3][(C[H.sub.2]).sub.5]- (hexyl), C[H.sub.3][(C[H.sub.2]).sub.7- (octyl) and [C.sub.6][H.sub.5]- (phenyl) is calculated by using quantum mechanics (QM) methods, with unalkylated sites being H-terminated. The energy values are referenced to energy of the reactants and products of the chlorination/alkylation reaction using alkyl Grignards.

Analysis, Electric properties, Quantum theory, Quantum mechanics

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Low-temperature STM images of methyl-terminated Si(111) surfaces

Article Abstract:

The CH3-terminated Si(111) surfaces are imaged that were prepared through a chlorination/alkylation procedure using a low-temperature scanning tunneling microscopy (STM). The predominant interaction determines the surface structure arises from repulsions between hydrogen atoms on neighboring methyl groups, and secondary interactions unique to the surface are also evident.

Methods, Usage, Scanning tunneling microscopy, Chemical properties

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