Charge Density and Chemical Bonding

2016 ◽  
pp. 57-88 ◽  
Author(s):  
Dietmar Stalke
Keyword(s):  
Charge Density ◽  
Chemical Bonding

scholarly journals Enhanced reliability of phase-change memory via modulation of local structure and chemical bonding by incorporating carbon in Ge2Sb2Te5

RSC Advances ◽  
2021 ◽  
Vol 11 (36) ◽  
pp. 22479-22488
Author(s):  
Jeong Hwa Han ◽  
Hun Jeong ◽  
Hanjin Park ◽  
Hoedon Kwon ◽  
Dasol Kim ◽  
...  
Keyword(s):  
Phase Change ◽  
Charge Density ◽  
Chemical Bonding ◽  
Local Structure ◽  
Phase Change Memory ◽  
Change Memory

Charge density differences (CDDs) on Ge–C–Sb bonds in CGST(5%) and Ge–C–Sb in CGST(10%).

X-ray charge density study of chemical bonding in skutteruditeCoSb3

2007 ◽  
Vol 76 (6) ◽  
Author(s):  
Atsuko Ohno ◽  
Satoshi Sasaki ◽  
Eiji Nishibori ◽  
Shinobu Aoyagi ◽  
Makoto Sakata ◽  
...  
Keyword(s):  
Charge Density ◽  
Chemical Bonding ◽  
X Ray ◽  
Density Study

scholarly journals Chirality-Helicity of Cumulenes: A Non-Scalar Charge Density Derived Perspective

2021 ◽  
Author(s):  
Hui Xing ◽  
Alireza Azizi ◽  
Roya Momen ◽  
Tianlv Xu ◽  
Steven Kirk ◽  
...  
Keyword(s):  
Symmetry Breaking ◽  
Charge Density ◽  
Stress Tensor ◽  
Chemical Bonding ◽  
Significant Degree ◽  
Additional Symmetry ◽  
Preferred Direction ◽  
Low Degree ◽  
End Groups ◽  
Axial Form

We investigate the presence of helical character and chirality using a vector-based charge density perspective instead of energetic or structural measures. The vector-based perspective of the chemical bonding, constructed using the most preferred direction of charge density accumulation, finds the presence of induced symmetry-breaking for α,ω-disubstituted [4]cumulenes as the end groups are torsioned. The stress tensor trajectories Tσ(s) are used to provide the additional symmetry-breaking required to quantify the degree and nature of the chirality and helical character. We find an absence of chirality for [4]cumulene but a very significant degree of axiality as demonstrated by the purely axial form of the Tσ(s) indicating a lack of helical character. The S-1,5-dimethyl-[4]cumulene contains a very low degree of chiral character but significant axiality(helicity) resulting in a weakly helical morphology of the corresponding Tσ(s). The (-)S(-), (+)S(-) and (+)S(+) conformations of S-1,5-diamino-[4]cumulene contain very significant degrees of both chirality and helical character resulting in helical morphology of the corresponding Tσ(s). The chirality assignments are in agreement with the Cahn–Ingold–Prelog (CIP) classifications for the (-)S(-), (+)S(-) and (+)S(+) conformations of S-1,5-diamino-[4]cumulene. We discuss the consequences for the Tσ(s) in locating chiral character in these molecules in future experiment investigations.

Charge density and chemical bonding in cubic boron nitride

1986 ◽  
Vol 117 (1-2) ◽  
pp. 61-71 ◽  
Author(s):  
G. Will ◽  
A. Kirfel ◽  
B. Josten
Keyword(s):  
Boron Nitride ◽  
Charge Density ◽  
Chemical Bonding ◽  
Cubic Boron Nitride

Charge density and chemical bonding in rutile, TiO2

2003 ◽  
Vol 59 (4) ◽  
pp. 341-350 ◽  
Author(s):  
B. Jiang ◽  
J. M. Zuo ◽  
N. Jiang ◽  
M. O'Keeffe ◽  
J. C. H. Spence
Keyword(s):  
Charge Density ◽  
Chemical Bonding ◽  
Rutile Tio2

SPIN AND CHARGE DENSITY IN Ni(NH3)4(NO2)2 AND THE CHEMICAL BONDING

1982 ◽  
Vol 43 (C7) ◽  
pp. C7-323-C7-328 ◽  
Author(s):  
G. S. Chandler ◽  
B. N. Figgis ◽  
R. A. Phillips ◽  
P. A. Reynolds ◽  
R. Mason
Keyword(s):  
Charge Density ◽  
Chemical Bonding

scholarly journals Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis

2018 ◽  
Vol 122 (14) ◽  
pp. 3665-3679 ◽  
Author(s):  
Rumpa Pal ◽  
M. B. Madhusudana Reddy ◽  
B. Dinesh ◽  
Manjunath A. Venkatesha ◽  
Simon Grabowsky ◽  
...  
Keyword(s):  
Charge Density ◽  
Carboxylic Acids ◽  
Chemical Bonding ◽  
Bonding Analysis ◽  
Hybrid Peptides
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