Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies

2021 ◽  
Author(s):  
Lei Tao ◽  
Yu‐yang Zhang ◽  
Shixuan Du
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Metal Substrates

scholarly journals Electronic Properties of Single-molecule Junctions

2013 ◽  
Vol 22 (11) ◽  
pp. 9
Author(s):  
Tak Hee LEE ◽  
Hyunhak JEONG ◽  
Wang-Taek HWANG
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Single Molecule Junctions

Screening the 4f-electron spin of TbPc2 single-molecule magnets on metal substrates by ligand channeling

Nanoscale ◽  
2019 ◽  
Vol 11 (44) ◽  
pp. 21167-21179
Author(s):  
Rabei Barhoumi ◽  
Anis Amokrane ◽  
Svetlana Klyatskaya ◽  
Mauro Boero ◽  
Mario Ruben ◽  
...  
Keyword(s):  
Electron Spin ◽  
Single Molecule ◽  
Single Molecule Magnets ◽  
Metal Substrates ◽  
Substrate Interaction ◽  
Kondo Screening

Tuning the magnetic Kondo screening of the 4f-electron moment in TbPc2 double-deckers upon controlled molecule–substrate interaction.

scholarly journals QUANTUM CONDUCTANCE AND ELECTRONIC PROPERTIES OF LOWER DIAMONDOID MOLECULES AND DERIVATIVES

2008 ◽  
Vol 07 (01) ◽  
pp. 63-72 ◽  
Author(s):  
YONG XUE ◽  
G. ALI MANSOORI
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Building Blocks ◽  
Sodium Ion ◽  
Hydrogen Ion ◽  
Ab Initio Method ◽  
Quantum Conductance ◽  
Molecular Building Blocks ◽  
Probe System ◽  
Derivatives Of

Diamondoids and their derivatives have found major applications as templates and as molecular building blocks in nanotechnology. An ab initio method we calculated the quantum conductance and the essential electronic properties of two lower diamondoids (adamantane and diamantane) and three of their important derivatives (amantadine, memantine and rimantadine). We also studies two artificial molecules that are built by substituting one hydrogen ion with one sodium ion in both adamantane and diamantane molecules. Most of our results are based on an infinite Au two-probe system constructed by ATK and VNL software, which comprise TRANSTA-C package. By changing various system structures and molecule orientations in linear Au and 2 × 2 Au probe systems, we found that although the conductance of adamantane and diamantane are very small, the derivatives of the lower diamondoids have considerable conductance at specific orientations and also showed interesting electronic properties. The quantum conductance of such molecules will change significantly by changing the orientations of the molecules, which approves that residues like nitrogen and sodium atoms have great effects on the conductance and electronic properties of single molecule. There are obvious peaks near Fermi energy in the transmission spectrums of artificial molecules, indicating the plateaus in I–V characteristics of such molecules.

scholarly journals On-surface structural and electronic properties of spontaneously formed Tb2Pc3 single molecule magnets

Nanoscale ◽  
2018 ◽  
Vol 10 (33) ◽  
pp. 15553-15563 ◽  
Author(s):  
Jack Hellerstedt ◽  
Aleš Cahlík ◽  
Martin Švec ◽  
Bruno de la Torre ◽  
María Moro-Lagares ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Single Molecule Magnets ◽  
Structural And Electronic Properties

The selective Kondo presence is correlated with explicit structural measurements.

Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet

2006 ◽  
Vol 384 (1-2) ◽  
pp. 123-125 ◽  
Author(s):  
Diego Venegas-Yazigi ◽  
Joan Cano ◽  
Eliseo Ruiz ◽  
Santiago Alvarez
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Exchange Coupling ◽  
Theoretical Study ◽  
Single Molecule Magnet

A new approach to extract multiple distinct conformers and co-existing distinct electronic properties of a single molecule by point-contact method

2010 ◽  
Vol 12 (9) ◽  
pp. 2198-2208 ◽  
Author(s):  
Anirban Bandyopadhyay ◽  
Satyajit Sahu ◽  
Daisuke Fujita ◽  
Yutaka Wakayama
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Point Contact ◽  
Contact Method ◽  
New Approach

Structural and Electronic Properties of Ultrathin Tin-Phthalocyanine Films on Ag(111) at the Single-Molecule Level

2009 ◽  
Vol 121 (7) ◽  
pp. 1287-1291 ◽  
Author(s):  
Yongfeng Wang ◽  
Jörg Kröger ◽  
Richard Berndt ◽  
Werner Hofer
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Single Molecule Level ◽  
Structural And Electronic Properties

Study of Electronic Properties and UV-Vis Spectrum of a Single Molecule as Molecular Electronics

2021 ◽  
Vol 19 (10) ◽  
pp. 77-81
Author(s):  
Khalid Jabbar Mutashar ◽  
Jabir Shaker Hameed ◽  
Hamid Ibrahim Abbood
Keyword(s):  
Absorption Spectrum ◽  
Electronic Properties ◽  
Valence Band ◽  
Molecular Electronics ◽  
Conduction Band ◽  
Single Molecule ◽  
Energy Gap ◽  
Basis Sets ◽  
Direct Transition ◽  
Wide Range

Current study deals with electronic properties and absorption spectrum calculations for a single molecule. The calculations were done based on the theory of density function DF. Our result showed the large basis sets 6-31G (d, P) with functional B3LYP is a suitable using for the relaxation of the studied structure. We showed a single molecule has small value of energy gap; it takes place in a wide range of molecular electronics as semiconductor material. The molecule is a soft molecule and can an electron to be transfer easily from valence band to conduction band. A single molecule can be interacting with the surrounding species due to it is higher electrophilic index. There is no direct transition from valence to conduction for a single molecule, the transition is recorded from sublevel in valence band to conduction band.

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