A density functional theory study of structural, electronic and magnetic properties of small Pd

The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy struc...
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Gespeichert in:

Autor*in:	Al-Odail, Faisal [verfasserIn] Mazher, Javed [verfasserIn] Abuelela, Ahmed M. [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2018

Schlagwörter:	Bimetallic clusters Pd Density functional theory

Übergeordnetes Werk:	Enthalten in: Computational and theoretical chemistry - New York, NY [u.a.] : Elsevier, 2011, 1125, Seite 103-111
Übergeordnetes Werk:	volume:1125 ; pages:103-111

DOI / URN:	10.1016/j.comptc.2018.01.005

Katalog-ID:	ELV001951947

Internformat


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520			\|a The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis.
650		4	\|a Bimetallic clusters
650		4	\|a Pd
650		4	\|a Density functional theory
700	1		\|a Mazher, Javed \|e verfasserin \|0 (orcid)0000-0001-8374-247X \|4 aut
700	1		\|a Abuelela, Ahmed M. \|e verfasserin \|4 aut
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912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
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912			\|a GBV_ILN_105
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912			\|a GBV_ILN_150
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912			\|a GBV_ILN_602
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912			\|a GBV_ILN_2003
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912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2027
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912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2147
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912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
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912			\|a GBV_ILN_2522
912			\|a GBV_ILN_4035
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912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
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952			\|d 1125 \|h 103-111

Indexfelder

author_variant	f a o fao j m jm a m a am ama
matchkey_str	article:2210271X:2018----::dniyucinlhoytdosrcuaeetoiadant
hierarchy_sort_str	2018
publishDate	2018
allfields	10.1016/j.comptc.2018.01.005 doi (DE-627)ELV001951947 (ELSEVIER)S2210-271X(18)30011-2 DE-627 ger DE-627 rda eng 540 DE-600 Al-Odail, Faisal verfasserin aut A density functional theory study of structural, electronic and magnetic properties of small Pd 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis. Bimetallic clusters Pd Density functional theory Mazher, Javed verfasserin (orcid)0000-0001-8374-247X aut Abuelela, Ahmed M. verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1125, Seite 103-111 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1125 pages:103-111 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1125 103-111
spelling	10.1016/j.comptc.2018.01.005 doi (DE-627)ELV001951947 (ELSEVIER)S2210-271X(18)30011-2 DE-627 ger DE-627 rda eng 540 DE-600 Al-Odail, Faisal verfasserin aut A density functional theory study of structural, electronic and magnetic properties of small Pd 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis. Bimetallic clusters Pd Density functional theory Mazher, Javed verfasserin (orcid)0000-0001-8374-247X aut Abuelela, Ahmed M. verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1125, Seite 103-111 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1125 pages:103-111 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1125 103-111
allfields_unstemmed	10.1016/j.comptc.2018.01.005 doi (DE-627)ELV001951947 (ELSEVIER)S2210-271X(18)30011-2 DE-627 ger DE-627 rda eng 540 DE-600 Al-Odail, Faisal verfasserin aut A density functional theory study of structural, electronic and magnetic properties of small Pd 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis. Bimetallic clusters Pd Density functional theory Mazher, Javed verfasserin (orcid)0000-0001-8374-247X aut Abuelela, Ahmed M. verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1125, Seite 103-111 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1125 pages:103-111 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1125 103-111
allfieldsGer	10.1016/j.comptc.2018.01.005 doi (DE-627)ELV001951947 (ELSEVIER)S2210-271X(18)30011-2 DE-627 ger DE-627 rda eng 540 DE-600 Al-Odail, Faisal verfasserin aut A density functional theory study of structural, electronic and magnetic properties of small Pd 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis. Bimetallic clusters Pd Density functional theory Mazher, Javed verfasserin (orcid)0000-0001-8374-247X aut Abuelela, Ahmed M. verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1125, Seite 103-111 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1125 pages:103-111 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1125 103-111
allfieldsSound	10.1016/j.comptc.2018.01.005 doi (DE-627)ELV001951947 (ELSEVIER)S2210-271X(18)30011-2 DE-627 ger DE-627 rda eng 540 DE-600 Al-Odail, Faisal verfasserin aut A density functional theory study of structural, electronic and magnetic properties of small Pd 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis. Bimetallic clusters Pd Density functional theory Mazher, Javed verfasserin (orcid)0000-0001-8374-247X aut Abuelela, Ahmed M. verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1125, Seite 103-111 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1125 pages:103-111 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1125 103-111
language	English
source	Enthalten in Computational and theoretical chemistry 1125, Seite 103-111 volume:1125 pages:103-111
sourceStr	Enthalten in Computational and theoretical chemistry 1125, Seite 103-111 volume:1125 pages:103-111
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Bimetallic clusters Pd Density functional theory
dewey-raw	540
isfreeaccess_bool	false
container_title	Computational and theoretical chemistry
authorswithroles_txt_mv	Al-Odail, Faisal @@aut@@ Mazher, Javed @@aut@@ Abuelela, Ahmed M. @@aut@@
publishDateDaySort_date	2018-01-01T00:00:00Z
hierarchy_top_id	642889465
dewey-sort	3540
id	ELV001951947
language_de	englisch
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Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. 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author	Al-Odail, Faisal
spellingShingle	Al-Odail, Faisal ddc 540 misc Bimetallic clusters misc Pd misc Density functional theory A density functional theory study of structural, electronic and magnetic properties of small Pd
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topic_title	540 DE-600 A density functional theory study of structural, electronic and magnetic properties of small Pd Bimetallic clusters Pd Density functional theory
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title	A density functional theory study of structural, electronic and magnetic properties of small Pd
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title_full	A density functional theory study of structural, electronic and magnetic properties of small Pd
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author_browse	Al-Odail, Faisal Mazher, Javed Abuelela, Ahmed M.
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title_sort	a density functional theory study of structural, electronic and magnetic properties of small pd
title_auth	A density functional theory study of structural, electronic and magnetic properties of small Pd
abstract	The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis.
abstractGer	The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis.
abstract_unstemmed	The geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the PdnAg clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd2Ag and Pd3Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state PdnAg clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the PdnAg cluster. The total magnetic moments of all ground-state PdnAg clusters are found to be equal to 1 μB, except the Pd7Ag cluster which has a value of 3 μB. The total magnetic moments of the ground-state PdnAg clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis.
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title_short	A density functional theory study of structural, electronic and magnetic properties of small Pd
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up_date	2024-07-06T23:07:27.714Z
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A density functional theory study of structural, electronic and magnetic properties of small Pd

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