Tailoring Surface Electronic Properties to Promote Chemical Reactivity

1996 ◽  
Vol 100 (2) ◽  
pp. 114-118 ◽  
Author(s):  
E. Bertel ◽  
P. Sandl ◽  
K. D. Rendulic ◽  
M. Beutl
Keyword(s):  
Electronic Properties ◽  
Chemical Reactivity

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

Rutile Molecular Model and its EUC Determination by PM7

2014 ◽  
Vol 976 ◽  
pp. 260-264
Author(s):  
C.H. Rios-Reyes ◽  
Luis Humberto Mendoza Huizar ◽  
Juan Coreño-Alonso
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Chemical Potential ◽  
Molecular Model ◽  
Theoretical Calculations ◽  
Chemical Reactivity ◽  
Total Hardness ◽  
Physical Parameters ◽  
Reactivity Descriptors ◽  
Cluster Properties

Rutile surface has been modeled in order to study its electronic properties as well as to determine its surface chemical reactivity. There have been constructed 10 different rutile structures, from a 6 atoms cluster (for the smallest) to a 356 atoms cluster (for the biggest). It was calculated for each cluster some physical parameters which are related to the electronic properties, such as work function, band gap, and density of states (DOS), in order to analyze the tendency of the cluster properties with the increase of atoms. From the data obtained, it was determined the Electronic Unit Cell (EUC), which refers to the modeled structure for what the electronic and reactivity properties of the system does no change, from clusters with different number of atoms. From the rutile EUC cluster it was determined its band gap with a value of 3.28 eV, which agreed with the experimental value of 3.0-3.1 eV. Furthermore, it was performed a reactivity surface study, which comprised the analysis of reactivity descriptors such as ionization potential, electronic affinity, total hardness, electronic chemical potential, electrophilicity and electronegativity. All theoretical calculations were performed using the semiempirical PM7 included in the 2012 version of MOPAC and the surfaces were modeled from crystallographic data.

Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

Integrating molecular switching and chemical reactivity using photoresponsive hexatrienes

2006 ◽  
Vol 78 (12) ◽  
pp. 2351-2359 ◽  
Author(s):  
Hema D. Samachetty ◽  
Neil R. Branda
Keyword(s):  
Electronic Properties ◽  
Chemical Reactivity ◽  
Open Form ◽  
Metal Coordination ◽  
Major Focus ◽  
Molecular Switching ◽  
Rigid Structure ◽  
Molecular Backbone ◽  
Ring Open

The use of photoresponsive hexatriene architectures to regulate chemical reactivity is described. The major focus of this report is how the two isomers of dithienylethene derivatives exhibit different steric and electronic properties. The ring-open form is structurally flexible, and the thiophene rings are electronically insulated from each other, while the ring-closed counterpart has a rigid structure, and there is a linear π-conjugated pathway along the molecular backbone. Representative examples that demonstrate how these photoswitches can be used to influence metal coordination, catalysis, and nucleophilicity are highlighted in this overview.

Electronic Properties and Chemical Reactivity of TiS2 Nanoflakes

2015 ◽  
Vol 119 (27) ◽  
pp. 15707-15715 ◽  
Author(s):  
Clotilde S. Cucinotta ◽  
Kapildeb Dolui ◽  
Henrik Pettersson ◽  
Quentin M. Ramasse ◽  
Edmund Long ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Chemical Reactivity
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