Theoretical study of alkali-metal-atom adsorption on transition-metal surfaces by a cluster approach: Finite-size effects

1991 ◽  
Vol 44 (8) ◽  
pp. 3970-3980 ◽  
Author(s):  
V. Russier ◽  
C. Mijoule
Keyword(s):  
Transition Metal ◽  
Alkali Metal ◽  
Metal Atom ◽  
Size Effects ◽  
Theoretical Study ◽  
Alkali Metal Atom ◽  
Finite Size ◽  
Cluster Approach ◽  
Finite Size Effects ◽  
Transition Metal Surfaces

BONDING NATURE OF INTERCALATION COMPOUNDS M1/3TiS2 (M=TRANSITION-METAL ATOM, SILVER ATOM, ALKALI-METAL ATOM)

1993 ◽  
Vol 07 (01n03) ◽  
pp. 374-378 ◽  
Author(s):  
Naoshi SUZUKI ◽  
Tatsuya TESHIMA ◽  
Kazuko MOTIZUKI
Keyword(s):  
Transition Metal ◽  
Alkali Metal ◽  
Metal Atom ◽  
Silver Atom ◽  
Alkali Metal Atom ◽  
Intercalation Compounds ◽  
Energy Calculation ◽  
Covalent Bonds ◽  
Total Energy Calculation ◽  
Cohesive Properties

Self-consistent LAPW band calculations have been carried out systematically for intercalation compounds M 1/3 TiS 2 (M=transition metal, silver, alkali metal) in order to clarify bonding nature between the guest atoms and the host TiS 2. In transition-metal intercalates the guest 3d states hybridize with the S 3p states as well as the Ti 3d states. As the result covalent bonds are formed between the guest 3d and S 3p states, conserving the covalent bonds between the Ti 3d and S 3p states of the host. In Ag 1/3 TiS 2 the Ag 4d states hybridize strongly with the S 3p state and destroy the host covalent bonds between the Ti 3d and S 3p states. In Li 1/3 TiS 2 and K 1/3 TiS 2 there is little hybridization between the guest 2s or 4s states and the host Ti 3d or S 3p states. Cohesive properties of M 1/3 TiS 2 compounds, including stacking structures of the guest atoms, are discussed on the basis of the total energy calculation.

scholarly journals Finite-Size Effects in Single Chain Magnets: An Experimental and Theoretical Study

2004 ◽  
Vol 92 (20) ◽  
Author(s):  
L. Bogani ◽  
A. Caneschi ◽  
M. Fedi ◽  
D. Gatteschi ◽  
M. Massi ◽  
...  
Keyword(s):  
Size Effects ◽  
Theoretical Study ◽  
Finite Size ◽  
Single Chain ◽  
Finite Size Effects ◽  
Single Chain Magnets

Finite Size Effects on Electroluminescence of Nanoscale Semiconducting Polymer Heterojunctions

1997 ◽  
Vol 9 (2) ◽  
pp. 409-412 ◽  
Author(s):  
Samson A. Jenekhe ◽  
Xuejun Zhang ◽  
X. Linda Chen ◽  
Vi-En Choong ◽  
Yongli Gao ◽  
...  
Keyword(s):  
Size Effects ◽  
Finite Size ◽  
Finite Size Effects ◽  
Semiconducting Polymer

scholarly journals Entanglement, combinatorics and finite-size effects in spin chains

2009 ◽  
Vol 2009 (02) ◽  
pp. P02063 ◽  
Author(s):  
Bernard Nienhuis ◽  
Massimo Campostrini ◽  
Pasquale Calabrese
Keyword(s):  
Size Effects ◽  
Finite Size ◽  
Spin Chains ◽  
Finite Size Effects

scholarly journals Effect of Bjerrum pairs on electrostatic properties in an electrolyte solution near charged surfaces: A mean-field approach

2021 ◽  
Author(s):  
Jun-Sik Sin
Keyword(s):  
Electrolyte Solution ◽  
Size Effects ◽  
Mean Field ◽  
Finite Size ◽  
Ion Association ◽  
Finite Size Effects ◽  
Field Approach ◽  
Electrostatic Properties ◽  
Charged Surfaces ◽  
Orientational Ordering

In this paper, we investigate the consequences of ion association, coupled with the considerations of finite size effects and orientational ordering of Bjerrum pairs as well as ions and water...

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