The generation of ground‐state structures and electronic properties of ternary Al k Ti l Ni m clusters ( k  +  l  +  m  = 4) from a two‐stage density functional theory global searching approach

2018 ◽  
Vol 119 (10) ◽  
pp. e25884 ◽  
Author(s):  
Pin Wai Koh ◽  
Tiem Leong Yoon ◽  
Thong Leng Lim ◽  
Yee Hui Robin Chang
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Two Stage ◽  
Functional Theory ◽  
Ground State Structures

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

An amino–imino resonance study of 2-amino-4-methylpyridinium nitrate and 2-amino-5-methylpyridinium nitrate

2012 ◽  
Vol 69 (1) ◽  
pp. 61-65 ◽  
Author(s):  
Xing-Chen Yan ◽  
Yu-Hua Fan ◽  
Cai-Feng Bi ◽  
Xia Zhang ◽  
Zhong-Yu Zhang
Keyword(s):  
Density Functional Theory ◽  
Ir Spectroscopy ◽  
Ground State ◽  
Density Functional ◽  
Acta Cryst ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Ground State Structures

The contributions of the amino and imino resonance forms to the ground-state structures of 2-amino-4-methylpyridinium nitrate, C6H9N2+·NO3−, and the previously reported 2-amino-5-methylpyridinium nitrate [Yan, Fan, Bi, Zuo & Zhang (2012).Acta Cryst.E68, o2084], were studied using a combination of IR spectroscopy, X-ray crystallography and density functional theory (DFT). The results show that the structures of 2-amino-4-methylpyridine and 2-amino-5-methylpyridine obtained upon protonation are best described as existing largely in the imino resonance forms.

Structures and stabilities of (OsnN)0,±(n = 7 − 11) clusters

2015 ◽  
Vol 29 (23) ◽  
pp. 1550163
Author(s):  
W. L. Guo ◽  
L. L. Zhang ◽  
M. Luo ◽  
X. R. Zhang
Keyword(s):  
Density Functional Theory ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Ground State ◽  
Density Functional ◽  
Magic Number ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Ground State Structures

Structures and stabilities of [Formula: see text] clusters have been systematically studied via using density functional theory (DFT) with generalized gradient approximation (GGA). The calculations show that the stable configurations of [Formula: see text] are such structures with one N atom bonded to the external of the basic constructions consisting of Os atoms. Meanwhile, [Formula: see text] clusters [Formula: see text] represent “magic number” effect, and 8 is the magic number. Additionally, the ground-state structures of [Formula: see text] clusters have the best stability, while that of [Formula: see text] cluster possesses the worst stability. The result of the study on the ionization potential (IP) and the electron affinity (EA) shows that there are not topological differences among the configurations of [Formula: see text][Formula: see text] clusters.

Theoretical study of the geometrical and electronic properties of Be2Mg+ n (n = 1–11) clusters

2019 ◽  
Vol 9 (7) ◽  
pp. 778-785 ◽  
Author(s):  
Ben-Chao Zhu ◽  
Zhang Yu ◽  
Wang Ping ◽  
Lu Zeng ◽  
Shuai Zhang
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Population Analysis ◽  
Dft Method ◽  
Mulliken Population ◽  
Functional Theory ◽  
Fragmentation Energy ◽  
Average Binding Energy ◽  
Ground State Structures

By using Density Functional Theory (DFT) method at the B3LYP/6-311G level, the structures, stabilities, and electronic properties of cationic Be2Mg+ n (n = 1–11) clusters have been systematically studied. The optimized geometry show that the ground state structures of cationic Be2Mg+ n (n = 1–11) clusters favor 3D structures except n = 1, 2. Furthermore, the average binding energy E b, the second-order energy differences Δ2E, the fragmentation energy Ef and the HOMO-LUMO energy Egap of the ground state of cationic Be2Mg– n (n = 1–11) clusters are calculated, the final results indicate that Be2Mg+6 and Be2Mg+9 clusters have a higher stability than other clusters. Additionally, the NCP, NEC and Mulliken population analysis reveal that the charges in cationic Be2Mg+ n (n = 1–11) clusters transfer from Mg atom to Be atoms, and strong sp hybridizations are presented in Be atoms of Be2Mg+ n clusters. Finally, the polarizability analysis indicates that the nuclei and electronic clouds of clusters are affected by external field with the increase of cluster size.

Structure and Stability of Osn (n=2-10) Clusters

2014 ◽  
Vol 1081 ◽  
pp. 84-87
Author(s):  
Xiu Rong Zhang ◽  
Fu Xing Zhang
Keyword(s):  
Density Functional Theory ◽  
Geometric Structure ◽  
Ground State ◽  
Relative Stability ◽  
Density Functional ◽  
Ground State Structure ◽  
State Structure ◽  
Functional Theory ◽  
Oscillation Effect ◽  
Ground State Structures

Geometric structure of Osn(n=2-10) clusters are optimized by using Density functional theory (DFT) in DMOL3 package. For the ground-state structure, relative stability are analyzed. The results show that: the ground-state structures of the cluster are plane structure when n=2-4, but the ground-state structures are stereostructure when n≥5. There exhibits the odd-even oscillation effect in stability and Os8cluster has the highest stability.

STRUCTURE STABILITY AND ELECTRONIC PROPERTIES OF CumConCO (m+n=2–7) CLUSTERS

2016 ◽  
Vol 24 (04) ◽  
pp. 1750049 ◽  
Author(s):  
JUN ZHU ◽  
XIU-RONG ZHANG ◽  
PEI-YING HUO ◽  
ZHI-CHENG YU
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Adsorption Process ◽  
Magnetic Moments ◽  
Structure Stability ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Adsorption Energies ◽  
Ground State Structures

The structure stability and electronic properties of CumConCO ([Formula: see text]–7) clusters have been systematically investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The results indicate that the ground state structures of CumConCO clusters obtained by adsorbing CO molecules on the top sites of stable CumConclusters with C atoms and CO molecules have been activated during adsorption process. Cu2CO, CuCoCO, Cu3CoCO, Co4CO, Cu4CoCO and Cu3Co3CO clusters are stronger than other ground state clusters in thermodynamic stability. Cu2CO, Cu4CO and Cu6CO clusters show stronger chemical stability; Co2CO, Co4CO, Cu5CoCO, Cu3Co3CO, Cu2Co5CO and Co7CO clusters show better propensity to adsorb CO for these clusters have larger adsorption energies; Electronic states of Cu2Co3CO, CuCo4CO, Co5CO, Cu4Co3CO, Cu3Co4CO, CuCo6CO and Co7CO clusters are mainly influenced by those of 3d orbitals in Co and Cu atoms, the contribution to total magnetic moments of these clusters comes mainly from Co atoms and these clusters have high magnetism.

STRUCTURAL AND ELECTRONIC PROPERTIES OF DIPROPYL SULFIDE: A THEORETICAL INVESTIGATION

2006 ◽  
Vol 17 (08) ◽  
pp. 1179-1190 ◽  
Author(s):  
EMİNE DENİZ ÇALIŞIR ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Gas Phase ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically may not be stable however it is thermodynamically stable.

scholarly journals Investigation of the Structures and Electronic Properties of 3'-(4-(5-Oxo-5-piperidin-1-yl)-penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]Thymidine through DFT Calculations

2011 ◽  
Vol 3 (2) ◽  
pp. 339-345
Author(s):  
M. A. N. Al-Magmoy ◽  
A. H. Essa ◽  
A. J. Hameed
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Dipole Moments ◽  
Active Molecule ◽  
Functional Theory ◽  
Structural And Electronic Properties

The structural and electronic properties of 3'(4-(5-oxo-5-piperidin1-1-yl)penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]-thymidine molecule have been investigated theoretically by performing density functional theory (DFT/3-21G*, 6-31G* and 6-31G**). The geometry of the molecule is optimized, and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moments of the studied molecule are about 5.5, 6.36 and 7.35 Debyes by three levels (3-21G*, 6-31G* and 6-31G**, respectively). This property makes it an active molecule with its environment that is this molecule may interacts with its environment strongly in solution.Keywords:  3'-Azido-3'-deoxythymidine (AZT); Piperine; Density functional theory (DFT); Thymidine.© 2011 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi:10.3329/jsr.v3i2.6364                J. Sci. Res. 3 (2), 339-345 (2011)

DENSITY FUNCTIONAL THEORY STUDIES OF CHARGED, COPPER-DOPED, SMALL SILICON CLUSTERS, ${\rm CuSi}_{n}^{+}/{\rm CuSi}_{n}^{-}$ (n = 1–7)

2012 ◽  
Vol 11 (01) ◽  
pp. 185-196 ◽  
Author(s):  
GUOLIANG LI ◽  
WENLIANG MA ◽  
AIMEI GAO ◽  
HONGYU CHEN ◽  
DAVID FINLOW ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Binding Energies ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Molecular Orbit ◽  
Lowest Unoccupied Molecular Orbital ◽  
Ground State Structures

The structures and stabilities of charged, copper-doped, small silicon clusters [Formula: see text] (n = 1–7) have been systematically investigated using the density functional theory method at the B3LYP/6-311+G* level. For comparison, the geometries of neutral CuSi n clusters were also optimized at the same level, although most of them have been reported previously [see Xiao CY, Abraham A, Quinn R, Hagelberg F, Comparative study on the interaction of scandium and copper atoms with small silicon clusters, J Phys Chem A106:11380, 2002; Liu X, Zhao GF, Guo LJ, Wang XW, Zhang J, Jing Q, Luo YH, First-principle studies of the geometries and electronic properties of Cu m Si n (2 ≤ m + n ≤ 7) clusters, Chin Phys16:3359, 2007]. Our results for the ground state structures of neutral CuSi n clusters agree well with those of Liu et al. and Xiao et al. except for CuSi3 and CuSi7 . Removing or adding an electron greatly changes some ground state structures, i.e. for [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text]; others are almost unchanged, e.g. [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text]. The ground states of ionic [Formula: see text] are all singlet, except for the smaller CuSi- and [Formula: see text]. Based on the optimized geometries, various energetic properties, including binding energies, second-order difference energies, the highest occupied molecular orbit and the lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps, ionization potential and electron affinities, were calculated for the most stable isomers of [Formula: see text]. All the results indicate that anionic [Formula: see text] and cationic [Formula: see text] clusters are relatively stable. The higher stability of the latter has been confirmed by Beck's observations.

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