Theoretical study of electronic spectra of linear carbon clusters HC2nS (n=1–5)

2009 ◽  
Vol 900 (1-3) ◽  
pp. 118-120 ◽  
Author(s):  
Shoubin Wang ◽  
Junfeng Li ◽  
Xugeng Guo ◽  
Lihui Jiang ◽  
Jinglai Zhang
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study ◽  
Carbon Clusters

scholarly journals Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2011 ◽  
Vol 2011 ◽  
pp. 1-8
Author(s):  
J. M. Morbec ◽  
R. H. Miwa
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Binding Energies ◽  
Carbon Clusters ◽  
Sic Nanowires ◽  
Nanowire Surface ◽  
Nanowires Growth ◽  
Carbon Coated ◽  
Favorable Configuration ◽  
Small Clusters

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

A theoretical study of the electronic spectra of some N-substitued-1,8-naphthalimide.

1988 ◽  
Vol 166 ◽  
pp. 463-468 ◽  
Author(s):  
A. Pardo ◽  
J. Campanario ◽  
J.M.L. Poyato ◽  
J.J. Camacho ◽  
D. Reyman ◽  
...  
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

A theoretical study of the perfluoro-diarylethenes electronic spectra

2008 ◽  
Vol 199 (2-3) ◽  
pp. 211-223 ◽  
Author(s):  
François Maurel ◽  
Aurélie Perrier ◽  
Eric A. Perpète ◽  
Denis Jacquemin
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

Theoretical study of solvent effects on the conformational equilibrium and electronic spectra of 2,2′-bipyridine derivatives

2007 ◽  
Vol 811 (1-3) ◽  
pp. 169-174 ◽  
Author(s):  
Catherine Blanchet-Boiteux ◽  
Pascale Friant-Michel ◽  
Alain Marsura ◽  
Jean-Bernard Regnouf-de-Vains ◽  
Manuel F. Ruiz-López
Keyword(s):  
Solvent Effects ◽  
Electronic Spectra ◽  
Conformational Equilibrium ◽  
Theoretical Study

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative

2007 ◽  
Vol 28 (4) ◽  
pp. 727-739 ◽  
Author(s):  
Yoong-Kee Choe ◽  
Shigeru Nagase ◽  
Kichisuke Nishimoto
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

1993 ◽  
Vol 32 (22) ◽  
pp. 4708-4713 ◽  
Author(s):  
Jordi Mestres ◽  
Miquel Duran ◽  
Pedro Martin-Zarza ◽  
Eduardo Medina de la Rosa ◽  
Pedro Gili
Keyword(s):  
Ab Initio ◽  
Chemical Bonding ◽  
Electronic Spectra ◽  
Theoretical Study

Theoretical study of electronic spectra of [Pt3 (μ-CO)3 (CO)3 ] n−2 (n = 3-5) complexes

2008 ◽  
Vol 109 (3) ◽  
pp. 477-482 ◽  
Author(s):  
Fernando Mendizabal ◽  
Darwin Burgos ◽  
Claudio Olea-Azar
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study
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