Sc3N@Cs(39715)–C82: a missing isomer linked to Sc3N@C2v(39718)–C82 by a single step Stone–Wales transformation

RSC Advances ◽  
2016 ◽  
Vol 6 (79) ◽  
pp. 75588-75593 ◽  
Author(s):  
Wen-Juan Guan ◽  
Pei Zhao ◽  
Qiao-Zhi Li ◽  
Shigeru Nagase ◽  
Masahiro Ehara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Statistical Mechanics ◽  
Temperature Region ◽  
Density Functional ◽  
Single Step ◽  
Formation Temperature ◽  
Functional Theory ◽  
Step Stone ◽  
Fullerene Formation

Density functional theory combined with statistical mechanics calculations indicate that Sc3N@C2v(39718)–C82 and Sc3N@Cs(39715)–C82 linked by a single Stone–Wales transformation can be obtained at the fullerene formation temperature region.

Room-temperature SO2 gas-sensing properties based on a metal-doped MoS2 nanoflower: an experimental and density functional theory investigation

2017 ◽  
Vol 5 (39) ◽  
pp. 20666-20677 ◽  
Author(s):  
Dongzhi Zhang ◽  
Junfeng Wu ◽  
Peng Li ◽  
Yuhua Cao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Gas Sensing ◽  
Single Step ◽  
Hydrothermal Route ◽  
Functional Theory ◽  
Gas Sensing Properties ◽  
Metal Doped ◽  
So2 Gas

This paper demonstrates a sulfur dioxide (SO2) gas sensor based on a transition-metal-doped molybdenum disulfide (MoS2) nanocomposite synthesized via a facile single-step hydrothermal route.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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