The role of the d orbitals of the phosphorous atoms in the phosphine-platinum bond: an ab-initio study of Pt(PH3)2 and Pt(PH3)2(ŋ2O2) complexes

1991 ◽  
Vol 2 (3) ◽  
pp. 213-219 ◽  
Author(s):  
Piercarlo Fantucci
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
D Orbitals

Ab initio study of the role of d orbitals in chlorosilane

1974 ◽  
Vol 96 (10) ◽  
pp. 3064-3070 ◽  
Author(s):  
James M. Howell ◽  
John R. Van Wazer
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
D Orbitals

The role of the Quinonine and Pyridine added to catechol to improve the efficiency of dye sensitized solar cell: An ab initio study

2012 ◽  
Vol 53 (1) ◽  
pp. 68-74 ◽  
Author(s):  
Mai Anh Tuan ◽  
Nguyen Ngoc Ha ◽  
Vu Quoc Trung ◽  
Luong T. Thu Thuy ◽  
Dang Xuan Thu
Keyword(s):  
Solar Cell ◽  
Ab Initio ◽  
Dye Sensitized Solar Cell ◽  
Ab Initio Study ◽  
Dye Sensitized

Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom

2015 ◽  
Vol 35 (12) ◽  
pp. 3249-3253 ◽  
Author(s):  
Ismail A.M. Ibrahim ◽  
Zoltán Lenčéš ◽  
Lubomir Benco ◽  
Pavol Šajgalík
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Band Gaps ◽  
Ab Initio Study

scholarly journals Hydrogen diffusion out of ruthenium—an ab initio study of the role of adsorbates

2020 ◽  
Vol 22 (15) ◽  
pp. 7935-7941
Author(s):  
Chidozie Onwudinanti ◽  
Geert Brocks ◽  
Vianney Koelman ◽  
Thomas Morgan ◽  
Shuxia Tao
Keyword(s):  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Study ◽  
Energy Barriers ◽  
Near Surface

The energy barriers to hydrogen diffusion from near-surface interstitial sites in ruthenium are determined by the presence of adsorbates.

Bonding in the P(PH3)2 and N(PH3)2 Cations. An ab initio Study

1985 ◽  
Vol 40 (9) ◽  
pp. 1149-1151 ◽  
Author(s):  
Wolfgang W. Schoeller
Keyword(s):  
Ab Initio ◽  
Phosphorus Atom ◽  
Negative Charge ◽  
Ab Initio Study ◽  
Polarization Functions ◽  
D Orbitals ◽  
Dipolar Structure ◽  
Scf Calculations

Ab initio SCF calculations at a double-ζ level were perform ed on the cations N(PH3)2+ and P(PH3)2+. Although both structures are isoelectronic, their bonding situation is different. The latter corresponds to a dipolar structure (phosphide) with considerable negative charge at the central phosphorus atom. The d-orbitals contribute to bonding as polarization functions rather than participate in hybridization.

Ab initio study of the role of iodine in the degradation of CH3NH3PbI3

2017 ◽  
Vol 5 (45) ◽  
pp. 23976-23986 ◽  
Author(s):  
Linghai Zhang ◽  
Patrick H.-L. Sit
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Surface Degradation ◽  
Iodine Excess ◽  
Excess Electrons

DFT calculations were carried out to study the roles of iodine, excess electrons and holes on the MAPbI3 surface degradation.

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