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Volumn 33, Issue 21, 2012, Pages 1748-1761

Rationalization of the behavior of M2(CH3CS 2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

(6) Tabookht, Zahra a Lõpez, Xavier a De Graaf, Coen a,b Guihéry, Nathalie c Suaud, Nicolas c Benamor, Nadia c

a UNIVERSITAT ROVIRA I VIRGILI (Spain)

b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA (Spain)

c UNIVERSITÉ PAUL SABATIER (France)

Author keywords

ab initio calculations; density functional theory; effective Hamiltonian; electrical conductivity; MMX chains; one dimensional chain compounds; periodic calculations

Indexed keywords

AB INITIO CALCULATIONS; EFFECTIVE HAMILTONIAN; ELECTRICAL CONDUCTIVITY; MMX-CHAIN; ONE-DIMENSIONAL CHAINS;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; HAMILTONIANS; IODINE; OLIGOMERS; PLATINUM;

PLATINUM COMPOUNDS;

NICKEL; ORGANOMETALLIC COMPOUND; PLATINUM;

ARTICLE; CHEMISTRY; QUANTUM THEORY; TEMPERATURE;

NICKEL; ORGANOMETALLIC COMPOUNDS; PLATINUM; QUANTUM THEORY; TEMPERATURE;

EID: 84862518614 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23009 Document Type: Article

Times cited : (6)

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