A Modified Extended Hückel Calculations For Q1D-Graphites

1990 ◽  
Vol 214 ◽  
Author(s):  
D. Raković ◽  
R. Kostić ◽  
S. Krstić ◽  
I. Davidova ◽  
B. L. Fayfel ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Of States ◽  
Computational Results ◽  
Two Dimensional ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Energy Gaps ◽  
Extended Hückel ◽  
Extended Hückel Calculations

ABSTRACTIn this paper we have computed electronic density of states for several Q1D graphites: polyacene (PA), polyacenacene (PAA), polyphenanthrene (PP), polyphenanthrophenanthrene (PPhP), and polyperinaphthalene (PPN). The modified extended Hiickel method for finite Q1D chains has been adopted. The change of the electronic properties due to the growth of the Q1D-graphites toward the two-dimensional direction, starting from trans-polyacetylene, cis-polyacetylene or poly(p-phenylene), is discussed. Our calculations show that PA, PAA, and PPN are intrinsic conductors, while PP and PPh are semiconductors with energy gaps of 1,4 eV and 0,8 eV, respectively. The comparison with other computational results is presented.

Anchoring of Organic Molecules on Cu(001) Surface Through S-Headgroup.

2005 ◽  
Vol 872 ◽  
Author(s):  
P. Monachesi ◽  
L. Chiodo ◽  
F. Bussolotti ◽  
M. G. Betti ◽  
C. Mariani
Keyword(s):  
High Resolution ◽  
Electronic Properties ◽  
Density Of States ◽  
Organic Molecules ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Ab Inito

AbstractWe characterize, experimentally and theoretically, the electronic properties of the S/Cu(001) interface in two molecule-metal systems, Mercaptobenzoxazole(MBO) and Methanethiol on Cu(001), containing the S-headgroup. The S atom realizes the anchoring of the whole molecule to the substrate through the formation of an S-Cu hybrid, irrespective of the p(2×2) and c(2×2) reconstruction, but with different relative orbital contributions. This behaviour may be highlighted only by the comparison of the high resolution angular resolved photoemission spectra with the ab inito calculated electronic density of states of the interface.

Search for hybridization gap in the electronic density of states in CeNiSb

1996 ◽  
Vol 79 (8) ◽  
pp. 6367 ◽  
Author(s):  
Latika Menon ◽  
S. K. Dhar ◽  
S. K. Malik ◽  
W. B. Yelon
Keyword(s):  
Density Of States ◽  
Electronic Density ◽  
Electronic Density Of States

STM study of the electronic density of states in the superconducting phase of Bi2Sr2CaCu2O8

1992 ◽  
Vol 82 (3) ◽  
pp. 171-175 ◽  
Author(s):  
Koichi Ichimura ◽  
Kazushige Nomura ◽  
Fujio Minami ◽  
Shunji Takekawa
Keyword(s):  
Density Of States ◽  
Superconducting Phase ◽  
Electronic Density ◽  
Electronic Density Of States
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