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

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%).

scholarly journals High-Pressure Synthesis and Chemical Bonding of Barium Trisilicide BaSi3

Materials ◽  
2019 ◽  
Vol 12 (1) ◽  
pp. 145 ◽  
Author(s):  
Julia-Maria Hübner ◽  
Lev Akselrud ◽  
Walter Schnelle ◽  
Ulrich Burkhardt ◽  
Matej Bobnar ◽  
...  
Keyword(s):  
High Pressure ◽  
Chemical Bonding ◽  
Ambient Pressure ◽  
Covalent Bonding ◽  
Partial Structure ◽  
Exothermal Reaction ◽  
Metallic Behavior ◽  
Bonding Analysis ◽  
Group I ◽  
Pressure Synthesis

BaSi3 is obtained at pressures between 12(2) and 15(2) GPa and temperatures from 800(80) and 1050(105) K applied for one to five hours before quenching. The new trisilicide crystallizes in the space group I 4 ¯ 2m (no. 121) and adopts a unique atomic arrangement which is a distorted variant of the CaGe3 type. At ambient pressure and 570(5) K, the compound decomposes in an exothermal reaction into (hP3)BaSi2 and two amorphous silicon-rich phases. Chemical bonding analysis reveals covalent bonding in the silicon partial structure and polar multicenter interactions between the silicon layers and the barium atoms. The temperature dependence of electrical resistivity and magnetic susceptibility measurements indicate metallic behavior.

New Intermetallic Compounds RE4Co2Mg3 (RE = Pr, Gd, Tb, Dy) – Syntheses, Structure, and Chemical Bonding

2007 ◽  
Vol 62 (2) ◽  
pp. 162-168 ◽  
Author(s):  
Selcan Tuncel ◽  
Ute Ch. Rodewald ◽  
Samir F. Matar ◽  
Bernard Chevalier ◽  
Rainer Pöttgena
Keyword(s):  
Single Crystal ◽  
Intermetallic Compounds ◽  
Chemical Bonding ◽  
Structural Features ◽  
Induction Melting ◽  
Geometrical Constraint ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bonding Analysis ◽  
Magnesium Compounds

The magnesium compounds RE4Co2Mg3 (RE = Pr, Gd, Tb, Dy) were prepared by induction melting of the elements in sealed tantalum tubes. The samples were studied by powder X-ray diffraction. The structures of the gadolinium and of the terbium compound were refined from single crystal diffractometer data: Nd4Co2Mg3-type, P2/m, Z = 1, a = 754.0(4), b = 374.1(1), c = 822.5(3) pm, β = 109.65(4)°, wR2 = 0.0649, 730 F2 values for Gd4Co2Mg3 and a = 750.4(2), b = 372.86(6), c = 819.5(2) pm, β = 109.48(3)°, wR2 = 0.0398, 888 F2 values for Tb4Co2Mg3 with 30 variables each. The RE4Co2Mg3 structures are 3 : 1 intergrowth variants of distorted CsCl and AlB2 related slabs of compositions REMg and RECo2. Characteristic structural features (exemplary for Tb4Co2Mg3) are relatively short Tb-Co (271 pm), Co-Co (232 pm) and Mg-Mg (314 pm) distances. The latter are a geometrical constraint of the distortion of the REMg and RECo2 slabs. Chemical bonding analysis (ELF and ECOV data) for Gd4Co2Mg3 reveals strong Gd-Co bonding followed by Mg-Co, while the Mg-Mg interactions can be considered as weak. The Co-Co contacts are only weakly bonding. The bonding and antibonding states are almost filled.

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