Effects of finite length on the electronic structure of carbon nanotubes
Article Abstract:
Electronic structure calculations on different-length armchair nanotubes are performed to analyze the electronic structure of short nanotubes and their stability. Ab-initio and semiempirical quantum chemistry techniques were used in the study. The results show that metallic armchair tubes develop a band-gap when infinitely long. Finite-size graphene sheets were observed to have finite band-gaps with no clear oscillation. The chemical stability of the nanotubes is low for short tubes but increases at tube lengths <10 nm.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Cooperative phenomena in artificial solids made from silver quantum dots: the importance of classical coupling
Article Abstract:
A simple classical effective medium computation of a two-dimensional monolayer of silver 30 angstrom diameter nanocrystals was developed and compared with experimental results. Results showed that if interparticle separation is more than 10 angstroms, the linear optical response is appropriately described by the classical effective medium model. However, the classical model does not represent the drastic changes in the reflectance spectrum seen around D/2r = 1.2.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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N2O decomposition on MgO and Li/MgO catalysts: a quantum chemical study
Article Abstract:
A study was conducted to analyze the decomposition of N2O on MgO and Li/MgO catalysts. Ab initio embedded cluster model computations were carried out. Results indicated that on MgO(001) terrace atomic oxygen is adsorbed on top of the O(sub 5c) anions. Findings also showed that the adsorption of atomic oxygen correlates with the formation of a peroxide ion. In addition, results indicated the feasibility of N2O decomposition over a five-coordinate terrace anion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
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