Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density functional calculations?

1999 ◽  
Vol 111 (17) ◽  
pp. 7727-7735 ◽  
Author(s):  
Anne Milet ◽  
Tatiana Korona ◽  
Robert Moszynski ◽  
Elise Kochanski
Keyword(s):  
Intermolecular Interactions ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

2008 ◽  
Vol 07 (02) ◽  
pp. 277-286 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
SAEID AMANI ◽  
MARYAM SALEHNASSAJ ◽  
ALI H. KIANFARD
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Stabilization Energy ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

ASSESSMENT OF THE PERFORMANCE OF THE M05-CLASS AND M06-CLASS FUNCTIONALS FOR THE STRUCTURE AND GEOMETRY OF THE HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES

2012 ◽  
Vol 11 (06) ◽  
pp. 1165-1173 ◽  
Author(s):  
YU ZHANG ◽  
NING MA ◽  
WEIZHOU WANG
Keyword(s):  
Numerical Integration ◽  
Density Functional ◽  
Carbonic Acid ◽  
Binding Energies ◽  
Noncovalent Complexes ◽  
Good For ◽  
Better Than ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The M05-class (M05 and M05-2X) and M06-class (M06, M06-2X, M06-HF, and M06-L) functionals, developed by Zhao and Truhlar, have shown better performance than popular older DFT functionals in obtaining accurate binding energies of noncovalent complexes. However, the reliability of these functionals for the structure and geometry of noncovalent systems was seldom assessed. Here, using the MP2/aug-cc-pVTZ values as a benchmark, we assessed the performance of the M05-class and M06-class functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes. The results clearly show that the M05, M06 and M06L functionals totally fail to predict the structure of the hydrogen-bonded complex formed between glycine and carbonic acid whereas the M05-2X, M06-2X, M06-HF, and even B3LYP succeed. For the geometries of a series of halogen-bonded complexes, it is found that the M05-2X functional performs slightly better than the M06-2X and M06-HF functionals and much better than the M05, M06 and M06-L functionals on average. Based on these tests, we concluded that the M05, M06 and M06-L functionals are not good for the study of the structure and geometry of the hydrogen-bonded and halogen-bonded complexes and the density functional M05-2X is the best choice. In addition, we have also assessed the integration grid errors arising from the numerical integration of these functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes.

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