Electronic and vibrational properties of thiophene on Si(100)

Article Abstract:

The surface reactions of thiophene on Silicon(100)-2 x 1 are investigated as part of a larger study on the interaction between five-member heterocyclic aromatic molecules and silicon substrates. The growing interest in studying thiophene and its derivatives lies not only in better understanding of the electronic properties of five-membered heteroatom aromatic rings, but in practical realms as well.

Thiophene

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Vibrational modes of double four-member rings of oxygen-bridged silicon and aluminum atoms: a DFT study

Article Abstract:

The vibrational modes of double four-member ring fragments (D4R), where Si and Al occupy tetrahedral sites and M(super +) is a monovalent charge compensating cation, are assigned to the framework vibrations of Linde type A (LTA) zeolites. The normal vibrations that arise from configurations with different Si, Al arrangements are calculated by the B3LYP method.

Oxygen, Industrial Gas Manufacturing, Industrial gases, Usage, Aluminum, Density functionals, Density functional theory

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Changes in structural and electronic properties of the zeolite framework induced by extraframework Al and La in H-USY and La(x)NaY: A (super 29)Si and (super 27)Al MAS NMR and (super 27)Al MQ MAS NMR study

Article Abstract:

A (super 27)Al 3Q magic angle spinning (MAS), a quantitative (super 27)Al MAS, and a (super 29)Si MAS NMR study is carried out on La(x)NaY and H-USY. The (super 29)Si MAS and (super 27)Al MAS NMR results obtained at high fields (14.1 T) and fast MAS up to 27 kHz made a quantitative assignment possible of the framework and nonframework Al coordinations.

Zeolites, Chemistry, Physical and theoretical, Physical chemistry

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